Brn 5838245 (C19H26N6O5S)

Structural Information

Molecular Formula

SMILES

CC(=NNC1=C(C=C(C(=C1)NCCSCC2=CC=C(O2)CN(C)C)[N+](=O)[O-])[N+](=O)[O-])C

InChI

InChI=1S/C19H26N6O5S/c1-13(2)21-22-17-9-16(18(24(26)27)10-19(17)25(28)29)20-7-8-31-12-15-6-5-14(30-15)11-23(3)4/h5-6,9-10,20,22H,7-8,11-12H2,1-4H3

InChIKey

FXEKYXNHJDVDPK-UHFFFAOYSA-N

Compound name

1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-3-N-(propan-2-ylideneamino)benzene-1,3-diamine

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]+	451.175826	207.3
[M+Na]+	473.157768	206.9
[M-H]-	449.161274	215.7
[M+NH4]+	468.202373	214.3
[M+K]+	489.131708	196.9
[M+H-H2O]+	433.165810	205.2
[M+HCOO]-	495.166751	229.7
[M+CH3COO]-	509.182401	234.0
[M+Na-2H]-	471.143216	211.4
[M]+	450.16800142	207.9
[M]-	450.16909858	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.175826

207.3

[M+Na]+

473.157768

206.9

[M-H]-

449.161274

215.7

[M+NH4]+

468.202373

214.3

[M+K]+

489.131708

196.9

[M+H-H2O]+

433.165810

205.2

[M+HCOO]-

495.166751

229.7

[M+CH3COO]-

509.182401

234.0

[M+Na-2H]-

471.143216

211.4

[M]+

450.16800142

207.9

[M]-

450.16909858

207.9

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

Brn 5838245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe