CID 506107

Chembl131392

Structural Information

Molecular Formula
C10H14N4O2
SMILES
C1=C(C=C(C=C1C(=O)O)N=C(N)N)CCN
InChI
InChI=1S/C10H14N4O2/c11-2-1-6-3-7(9(15)16)5-8(4-6)14-10(12)13/h3-5H,1-2,11H2,(H,15,16)(H4,12,13,14)
InChIKey
SNLICHCUYWYNQQ-UHFFFAOYSA-N
Compound name
3-(2-aminoethyl)-5-(diaminomethylideneamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

222.11168 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.11896 149.3
[M+Na]+ 245.10090 154.7
[M-H]- 221.10440 151.8
[M+NH4]+ 240.14550 165.5
[M+K]+ 261.07484 152.5
[M+H-H2O]+ 205.10894 141.9
[M+HCOO]- 267.10988 174.4
[M+CH3COO]- 281.12553 199.1
[M+Na-2H]- 243.08635 150.9
[M]+ 222.11113 144.3
[M]- 222.11223 144.3
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

No patent data available for this compound.