CID 506044

Benzoic acid deriv. 6b

Structural Information

Molecular Formula
C11H15N7O3
SMILES
CC(=O)NC1=C(C=C(C=C1N=C(N)N)C(=O)O)N=C(N)N
InChI
InChI=1S/C11H15N7O3/c1-4(19)16-8-6(17-10(12)13)2-5(9(20)21)3-7(8)18-11(14)15/h2-3H,1H3,(H,16,19)(H,20,21)(H4,12,13,17)(H4,14,15,18)
InChIKey
NHWPAJFFXGKVDV-UHFFFAOYSA-N
Compound name
4-acetamido-3,5-bis(diaminomethylideneamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

293.12363 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13091 165.8
[M+Na]+ 316.11285 169.6
[M-H]- 292.11635 169.6
[M+NH4]+ 311.15745 178.3
[M+K]+ 332.08679 169.6
[M+H-H2O]+ 276.12089 156.8
[M+HCOO]- 338.12183 192.7
[M+CH3COO]- 352.13748 223.9
[M+Na-2H]- 314.09830 164.5
[M]+ 293.12308 158.8
[M]- 293.12418 158.8
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.