CID 14346967

Methyl 4-carbamimidamidobenzoate hydrochloride

Structural Information

Molecular Formula
C9H11N3O2
SMILES
COC(=O)C1=CC=C(C=C1)N=C(N)N
InChI
InChI=1S/C9H11N3O2/c1-14-8(13)6-2-4-7(5-3-6)12-9(10)11/h2-5H,1H3,(H4,10,11,12)
InChIKey
MNUVBGMYHJEDJB-UHFFFAOYSA-N
Compound name
methyl 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

77
Patents

193.08513 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.09241 141.1
[M+Na]+ 216.07435 147.4
[M-H]- 192.07785 145.5
[M+NH4]+ 211.11895 159.8
[M+K]+ 232.04829 146.5
[M+H-H2O]+ 176.08239 134.1
[M+HCOO]- 238.08333 167.8
[M+CH3COO]- 252.09898 191.5
[M+Na-2H]- 214.05980 145.3
[M]+ 193.08458 139.0
[M]- 193.08568 139.0
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