CID 10262010

4-(n-methylcarbamimidamido)benzoic acid hydrochloride

Structural Information

Molecular Formula
C9H11N3O2
SMILES
CN(C1=CC=C(C=C1)C(=O)O)C(=N)N
InChI
InChI=1S/C9H11N3O2/c1-12(9(10)11)7-4-2-6(3-5-7)8(13)14/h2-5H,1H3,(H3,10,11)(H,13,14)
InChIKey
YDEKANAIYSCHCW-UHFFFAOYSA-N
Compound name
4-[carbamimidoyl(methyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

193.08513 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.092406 141.5
[M+Na]+ 216.074348 147.0
[M-H]- 192.077854 145.0
[M+NH4]+ 211.118953 159.5
[M+K]+ 232.048288 146.1
[M+H-H2O]+ 176.082390 134.8
[M+HCOO]- 238.083331 166.3
[M+CH3COO]- 252.098981 191.3
[M+Na-2H]- 214.059796 144.9
[M]+ 193.08458142 137.9
[M]- 193.08567858 137.9
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

patents stripe