CID 5278291

Benzoic acid deriv. 17

Structural Information

Molecular Formula
C10H14N4O5S
SMILES
CS(=O)(=O)NC1=C(C=C(C=C1N=C(N)N)C(=O)O)CO
InChI
InChI=1S/C10H14N4O5S/c1-20(18,19)14-8-6(4-15)2-5(9(16)17)3-7(8)13-10(11)12/h2-3,14-15H,4H2,1H3,(H,16,17)(H4,11,12,13)
InChIKey
YPSCTIRAJKMXNW-UHFFFAOYSA-N
Compound name
3-(diaminomethylideneamino)-5-(hydroxymethyl)-4-(methanesulfonamido)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

302.06848 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07576 162.8
[M+Na]+ 325.05770 168.0
[M-H]- 301.06120 164.1
[M+NH4]+ 320.10230 175.3
[M+K]+ 341.03164 165.1
[M+H-H2O]+ 285.06574 155.3
[M+HCOO]- 347.06668 180.4
[M+CH3COO]- 361.08233 208.5
[M+Na-2H]- 323.04315 163.8
[M]+ 302.06793 161.4
[M]- 302.06903 161.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe