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]+ 290.113536 164.3
[M+Na]+ 312.095478 170.5
[M-H]- 288.098984 167.6
[M+NH4]+ 307.140083 177.5
[M+K]+ 328.069418 168.5
[M+H-H2O]+ 272.103520 155.7
[M+HCOO]- 334.104461 184.6
[M+CH3COO]- 348.120111 200.8
[M+Na-2H]- 310.080926 165.2
[M]+ 289.10571142 165.7
[M]- 289.10680858 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.