CID 3020946

Ns00123355

Structural Information

Molecular Formula
C17H19N3O3S
SMILES
CCCCN1C2=C(C(=CC=C2)S(=O)(=O)O)N=C1C3=CC=C(C=C3)N
InChI
InChI=1S/C17H19N3O3S/c1-2-3-11-20-14-5-4-6-15(24(21,22)23)16(14)19-17(20)12-7-9-13(18)10-8-12/h4-10H,2-3,11,18H2,1H3,(H,21,22,23)
InChIKey
LYNSFCQLNDHFID-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)-1-butylbenzimidazole-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.11472 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.121996 180.7
[M+Na]+ 368.103938 191.4
[M-H]- 344.107444 185.3
[M+NH4]+ 363.148543 194.1
[M+K]+ 384.077878 184.9
[M+H-H2O]+ 328.111980 173.2
[M+HCOO]- 390.112921 196.7
[M+CH3COO]- 404.128571 209.1
[M+Na-2H]- 366.089386 183.4
[M]+ 345.11417142 185.6
[M]- 345.11526858 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.