CID 4306692

2-carbamimidoylbenzoic acid

Structural Information

Molecular Formula
C8H8N2O2
SMILES
C1=CC=C(C(=C1)C(=N)N)C(=O)O
InChI
InChI=1S/C8H8N2O2/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H3,9,10)(H,11,12)
InChIKey
VOOKAZPDXSWCPJ-UHFFFAOYSA-N
Compound name
2-carbamimidoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

273
Patents

164.05858 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.065856 132.8
[M+Na]+ 187.047798 139.4
[M-H]- 163.051304 135.0
[M+NH4]+ 182.092403 151.6
[M+K]+ 203.021738 137.2
[M+H-H2O]+ 147.055840 126.9
[M+HCOO]- 209.056781 156.4
[M+CH3COO]- 223.072431 180.2
[M+Na-2H]- 185.033246 137.2
[M]+ 164.05803142 128.4
[M]- 164.05912858 128.4
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