CID 9579168

Chembl128902

Structural Information

Molecular Formula
C11H13N5O3
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)/C=N/N=C(N)N
InChI
InChI=1S/C11H13N5O3/c1-6(17)15-9-3-2-7(10(18)19)4-8(9)5-14-16-11(12)13/h2-5H,1H3,(H,15,17)(H,18,19)(H4,12,13,16)/b14-5+
InChIKey
DUPGRFGMZTVZKP-LHHJGKSTSA-N
Compound name
4-acetamido-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.10184 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.10912 158.2
[M+Na]+ 286.09106 162.9
[M-H]- 262.09456 162.5
[M+NH4]+ 281.13566 173.1
[M+K]+ 302.06500 162.0
[M+H-H2O]+ 246.09910 149.8
[M+HCOO]- 308.10004 185.6
[M+CH3COO]- 322.11569 210.8
[M+Na-2H]- 284.07651 160.1
[M]+ 263.10129 154.8
[M]- 263.10239 154.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.