CID 506098

Benzoic acid, 3-[(aminoiminomethyl)amino]-4-(2-hydroxyethyl)-

Structural Information

Molecular Formula
C10H13N3O3
SMILES
C1=CC(=C(C=C1C(=O)O)N=C(N)N)CCO
InChI
InChI=1S/C10H13N3O3/c11-10(12)13-8-5-7(9(15)16)2-1-6(8)3-4-14/h1-2,5,14H,3-4H2,(H,15,16)(H4,11,12,13)
InChIKey
XAOFJRFYOBZCFY-UHFFFAOYSA-N
Compound name
3-(diaminomethylideneamino)-4-(2-hydroxyethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

223.09569 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.102966 148.7
[M+Na]+ 246.084908 154.3
[M-H]- 222.088414 150.3
[M+NH4]+ 241.129513 164.7
[M+K]+ 262.058848 152.2
[M+H-H2O]+ 206.092950 141.8
[M+HCOO]- 268.093891 172.1
[M+CH3COO]- 282.109541 194.1
[M+Na-2H]- 244.070356 150.6
[M]+ 223.09514142 145.0
[M]- 223.09623858 145.0
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

No patent data available for this compound.