CID 139594371

Bh 479-13 deschloro acid

Structural Information

Molecular Formula
C14H15N3O4
SMILES
CC1=C(C(=CC=C1)C(=O)O)N(CN2C=CC=N2)C(=O)CO
InChI
InChI=1S/C14H15N3O4/c1-10-4-2-5-11(14(20)21)13(10)17(12(19)8-18)9-16-7-3-6-15-16/h2-7,18H,8-9H2,1H3,(H,20,21)
InChIKey
BMIIFMYCYJUZHJ-UHFFFAOYSA-N
Compound name
2-[(2-hydroxyacetyl)-(pyrazol-1-ylmethyl)amino]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

289.10626 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.11354 164.3
[M+Na]+ 312.09548 170.5
[M-H]- 288.09898 167.6
[M+NH4]+ 307.14008 177.5
[M+K]+ 328.06942 168.5
[M+H-H2O]+ 272.10352 155.7
[M+HCOO]- 334.10446 184.6
[M+CH3COO]- 348.12011 200.8
[M+Na-2H]- 310.08093 165.2
[M]+ 289.10571 165.7
[M]- 289.10681 165.7
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.