CID 5278289

Benzoic acid deriv. 12

Structural Information

Molecular Formula
C12H16N4O4
SMILES
CC(=O)NC1=C(C=C(C=C1N=C(N)N)C(=O)O)CCO
InChI
InChI=1S/C12H16N4O4/c1-6(18)15-10-7(2-3-17)4-8(11(19)20)5-9(10)16-12(13)14/h4-5,17H,2-3H2,1H3,(H,15,18)(H,19,20)(H4,13,14,16)
InChIKey
NGOZFOCFTIIKRC-UHFFFAOYSA-N
Compound name
4-acetamido-3-(diaminomethylideneamino)-5-(2-hydroxyethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

280.11716 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12444 163.3
[M+Na]+ 303.10638 168.0
[M-H]- 279.10988 165.0
[M+NH4]+ 298.15098 176.7
[M+K]+ 319.08032 166.5
[M+H-H2O]+ 263.11442 155.7
[M+HCOO]- 325.11536 186.4
[M+CH3COO]- 339.13101 209.1
[M+Na-2H]- 301.09183 162.7
[M]+ 280.11661 159.9
[M]- 280.11771 159.9
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.