CID 506099

Benzoic acid deriv. 173

Structural Information

Molecular Formula
C10H13N3O3S
SMILES
CS(=O)CC1=C(C=C(C=C1)C(=O)O)N=C(N)N
InChI
InChI=1S/C10H13N3O3S/c1-17(16)5-7-3-2-6(9(14)15)4-8(7)13-10(11)12/h2-4H,5H2,1H3,(H,14,15)(H4,11,12,13)
InChIKey
BUOBJFFQCIENKD-UHFFFAOYSA-N
Compound name
3-(diaminomethylideneamino)-4-(methylsulfinylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

255.06776 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.07504 155.3
[M+Na]+ 278.05698 160.9
[M-H]- 254.06048 158.0
[M+NH4]+ 273.10158 170.9
[M+K]+ 294.03092 158.0
[M+H-H2O]+ 238.06502 148.0
[M+HCOO]- 300.06596 173.6
[M+CH3COO]- 314.08161 200.3
[M+Na-2H]- 276.04243 154.2
[M]+ 255.06721 154.1
[M]- 255.06831 154.1
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

No patent data available for this compound.