CID 5275971

Benzoic acid inhibitor 11

Structural Information

Molecular Formula
C15H22N4O4
SMILES
CCC(CC)OC1=CC(=CC(=C1NC(=O)C)N=C(N)N)C(=O)O
InChI
InChI=1S/C15H22N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h6-7,10H,4-5H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)
InChIKey
HQOAVBKODPFMHI-UHFFFAOYSA-N
Compound name
4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

322.1641 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17138 177.2
[M+Na]+ 345.15332 180.8
[M-H]- 321.15682 179.8
[M+NH4]+ 340.19792 189.6
[M+K]+ 361.12726 180.1
[M+H-H2O]+ 305.16136 169.0
[M+HCOO]- 367.16230 199.9
[M+CH3COO]- 381.17795 221.1
[M+Na-2H]- 343.13877 174.4
[M]+ 322.16355 176.2
[M]- 322.16465 176.2
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.