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]+ 194.09241 141.5
[M+Na]+ 216.07435 147.0
[M-H]- 192.07785 145.0
[M+NH4]+ 211.11895 159.5
[M+K]+ 232.04829 146.1
[M+H-H2O]+ 176.08239 134.8
[M+HCOO]- 238.08333 166.3
[M+CH3COO]- 252.09898 191.3
[M+Na-2H]- 214.05980 144.9
[M]+ 193.08458 137.9
[M]- 193.08568 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