CID 458897

2-(p--aminobenzamido)-5-amylbenzenesulfonic acid

Structural Information

Molecular Formula
C18H22N2O4S
SMILES
CCCCCC1=CC(=C(C=C1)NC(=O)C2=CC=C(C=C2)N)S(=O)(=O)O
InChI
InChI=1S/C18H22N2O4S/c1-2-3-4-5-13-6-11-16(17(12-13)25(22,23)24)20-18(21)14-7-9-15(19)10-8-14/h6-12H,2-5,19H2,1H3,(H,20,21)(H,22,23,24)
InChIKey
OQKUOMHTFXEYNA-UHFFFAOYSA-N
Compound name
2-[(4-aminobenzoyl)amino]-5-pentylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.13004 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13732 184.1
[M+Na]+ 385.11926 189.6
[M-H]- 361.12276 188.6
[M+NH4]+ 380.16386 195.3
[M+K]+ 401.09320 184.2
[M+H-H2O]+ 345.12730 175.9
[M+HCOO]- 407.12824 200.3
[M+CH3COO]- 421.14389 215.1
[M+Na-2H]- 383.10471 184.9
[M]+ 362.12949 185.8
[M]- 362.13059 185.8
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.