CID 22098976

3-(4-carbamimidamidophenyl)prop-2-enoic acid hydrochloride

Structural Information

Molecular Formula
C10H11N3O2
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)N=C(N)N
InChI
InChI=1S/C10H11N3O2/c11-10(12)13-8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)(H4,11,12,13)/b6-3+
InChIKey
USAVJNGNUYZICW-ZZXKWVIFSA-N
Compound name
(E)-3-[4-(diaminomethylideneamino)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

205.08513 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.09241 144.8
[M+Na]+ 228.07435 150.5
[M-H]- 204.07785 147.6
[M+NH4]+ 223.11895 162.1
[M+K]+ 244.04829 147.9
[M+H-H2O]+ 188.08239 137.9
[M+HCOO]- 250.08333 169.8
[M+CH3COO]- 264.09898 191.3
[M+Na-2H]- 226.05980 147.9
[M]+ 205.08458 140.4
[M]- 205.08568 140.4
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