CID 5278290

Chembl394819

Structural Information

Molecular Formula
C10H14N4O3
SMILES
C1=C(C=C(C(=C1CCO)N)N=C(N)N)C(=O)O
InChI
InChI=1S/C10H14N4O3/c11-8-5(1-2-15)3-6(9(16)17)4-7(8)14-10(12)13/h3-4,15H,1-2,11H2,(H,16,17)(H4,12,13,14)
InChIKey
CMIIYJBWCHNARR-UHFFFAOYSA-N
Compound name
4-amino-3-(diaminomethylideneamino)-5-(2-hydroxyethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

238.1066 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.11388 152.4
[M+Na]+ 261.09582 158.1
[M-H]- 237.09932 153.8
[M+NH4]+ 256.14042 167.4
[M+K]+ 277.06976 155.9
[M+H-H2O]+ 221.10386 145.2
[M+HCOO]- 283.10480 176.1
[M+CH3COO]- 297.12045 200.7
[M+Na-2H]- 259.08127 152.8
[M]+ 238.10605 147.3
[M]- 238.10715 147.3
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.