PubChemLite - Nsc 127755 (C21H24Cl2FN5O2S)

Structural Information

Molecular Formula

SMILES

CC1(N=C(N=C(N1C2=CC(=C(C=C2)CCCCC3=C(C=C(C=C3)S(=O)(=O)F)Cl)Cl)N)N)C

InChI

InChI=1S/C21H24Cl2FN5O2S/c1-21(2)28-19(25)27-20(26)29(21)15-9-7-13(17(22)11-15)5-3-4-6-14-8-10-16(12-18(14)23)32(24,30)31/h7-12H,3-6H2,1-2H3,(H4,25,26,27,28)

InChIKey

MQTIONOODXSMIB-UHFFFAOYSA-N

Compound name

3-chloro-4-[4-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]butyl]benzenesulfonyl fluoride

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]+	500.10845	211.6
[M+Na]+	522.09039	221.9
[M-H]-	498.09389	215.3
[M+NH4]+	517.13499	218.0
[M+K]+	538.06433	212.8
[M+H-H2O]+	482.09843	202.0
[M+HCOO]-	544.09937	213.8
[M+CH3COO]-	558.11502	240.5
[M+Na-2H]-	520.07584	210.7
[M]+	499.10062	215.7
[M]-	499.10172	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.10845

211.6

[M+Na]+

522.09039

221.9

[M-H]-

498.09389

215.3

[M+NH4]+

517.13499

218.0

[M+K]+

538.06433

212.8

[M+H-H2O]+

482.09843

202.0

[M+HCOO]-

544.09937

213.8

[M+CH3COO]-

558.11502

240.5

[M+Na-2H]-

520.07584

210.7

[M]+

499.10062

215.7

[M]-

499.10172

215.7

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

Nsc 127755

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe