CID 111693

Dtxsid8071807

Structural Information

Molecular Formula
C20H18ClN3O3
SMILES
CC1=NN(C(=O)C1=CC2=C(C=C(C=C2)N(C)C)Cl)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C20H18ClN3O3/c1-12-17(10-14-6-9-16(23(2)3)11-18(14)21)19(25)24(22-12)15-7-4-13(5-8-15)20(26)27/h4-11H,1-3H3,(H,26,27)
InChIKey
JFICDISAILHYAD-UHFFFAOYSA-N
Compound name
4-[4-[[2-chloro-4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.10367 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.11095 189.8
[M+Na]+ 406.09289 199.1
[M-H]- 382.09639 198.0
[M+NH4]+ 401.13749 201.3
[M+K]+ 422.06683 192.9
[M+H-H2O]+ 366.10093 180.7
[M+HCOO]- 428.10187 205.7
[M+CH3COO]- 442.11752 222.1
[M+Na-2H]- 404.07834 187.0
[M]+ 383.10312 193.6
[M]- 383.10422 193.6
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.