CID 446323

4-(acetylamino)-3-guanidinobenzoic acid

Structural Information

Molecular Formula
C10H12N4O3
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)N=C(N)N
InChI
InChI=1S/C10H12N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14)
InChIKey
UDQJOWCVSMIZJP-UHFFFAOYSA-N
Compound name
4-acetamido-3-(diaminomethylideneamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

70
Patents

236.09094 Da
Monoisotopic Mass

-0.9
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

literature stripe

Patent stripe

patents stripe