CID 506096

Chembl336080

Structural Information

Molecular Formula
C10H12N4O3
SMILES
CNC(=O)C1=C(C=C(C=C1)C(=O)O)N=C(N)N
InChI
InChI=1S/C10H12N4O3/c1-13-8(15)6-3-2-5(9(16)17)4-7(6)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14)
InChIKey
BXEJVSHCAXSLIH-UHFFFAOYSA-N
Compound name
3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

236.09094 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.09822 151.6
[M+Na]+ 259.08016 156.9
[M-H]- 235.08366 154.7
[M+NH4]+ 254.12476 167.3
[M+K]+ 275.05410 155.8
[M+H-H2O]+ 219.08820 144.2
[M+HCOO]- 281.08914 176.8
[M+CH3COO]- 295.10479 201.4
[M+Na-2H]- 257.06561 153.1
[M]+ 236.09039 147.6
[M]- 236.09149 147.6
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.