PubChemLite - Tripicrylmelamine (C21H9N15O18)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])NC2=NC(=NC(=N2)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NC4=C(C=C(C=C4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H9N15O18/c37-28(38)7-1-10(31(43)44)16(11(2-7)32(45)46)22-19-25-20(23-17-12(33(47)48)3-8(29(39)40)4-13(17)34(49)50)27-21(26-19)24-18-14(35(51)52)5-9(30(41)42)6-15(18)36(53)54/h1-6H,(H3,22,23,24,25,26,27)

InChIKey

YALJOHGBIWCGFV-UHFFFAOYSA-N

Compound name

2-N,4-N,6-N-tris(2,4,6-trinitrophenyl)-1,3,5-triazine-2,4,6-triamine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	760.03228	239.2
[M+Na]+	782.01422	239.5
[M-H]-	758.01772	239.2
[M+NH4]+	777.05882	239.5
[M+K]+	797.98816	240.0
[M+H-H2O]+	742.02226	239.4
[M+HCOO]-	804.02320	240.1
[M+CH3COO]-	818.03885	239.0
[M+Na-2H]-	779.99967	240.9
[M]+	759.02445	239.5
[M]-	759.02555	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

760.03228

239.2

[M+Na]+

782.01422

239.5

[M-H]-

758.01772

239.2

[M+NH4]+

777.05882

239.5

[M+K]+

797.98816

240.0

[M+H-H2O]+

742.02226

239.4

[M+HCOO]-

804.02320

240.1

[M+CH3COO]-

818.03885

239.0

[M+Na-2H]-

779.99967

240.9

[M]+

759.02445

239.5

[M]-

759.02555

239.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tripicrylmelamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe