CID 4070895

Methyl 4-carbamimidoylbenzoate hydrochloride

Structural Information

Molecular Formula
C9H10N2O2
SMILES
COC(=O)C1=CC=C(C=C1)C(=N)N
InChI
InChI=1S/C9H10N2O2/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H3,10,11)
InChIKey
RBAKRWBISSQANO-UHFFFAOYSA-N
Compound name
methyl 4-carbamimidoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

141
Patents

178.07423 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08151 137.1
[M+Na]+ 201.06345 143.8
[M-H]- 177.06695 140.6
[M+NH4]+ 196.10805 156.3
[M+K]+ 217.03739 142.3
[M+H-H2O]+ 161.07149 130.9
[M+HCOO]- 223.07243 162.0
[M+CH3COO]- 237.08808 185.0
[M+Na-2H]- 199.04890 141.6
[M]+ 178.07368 135.0
[M]- 178.07478 135.0
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