CID 3050677

66913-45-9

Structural Information

Molecular Formula
C19H17N3O4
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C19H17N3O4/c1-12-17(18(24)22(21(12)2)14-6-4-3-5-7-14)20-11-13-8-9-16(23)15(10-13)19(25)26/h3-11,23H,1-2H3,(H,25,26)
InChIKey
HXBCATCKQCVTDW-UHFFFAOYSA-N
Compound name
5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.12192 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.12920 181.1
[M+Na]+ 374.11114 190.8
[M-H]- 350.11464 188.7
[M+NH4]+ 369.15574 192.5
[M+K]+ 390.08508 185.5
[M+H-H2O]+ 334.11918 171.7
[M+HCOO]- 396.12012 203.0
[M+CH3COO]- 410.13577 214.5
[M+Na-2H]- 372.09659 181.1
[M]+ 351.12137 183.9
[M]- 351.12247 183.9
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.