CID 1087337

Bv02

Structural Information

Molecular Formula
C20H15N3O5
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O
InChI
InChI=1S/C20H15N3O5/c1-11-16(19(26)23(21(11)2)13-6-4-3-5-7-13)22-17(24)14-9-8-12(20(27)28)10-15(14)18(22)25/h3-10H,1-2H3,(H,27,28)
InChIKey
ZFYSDSINNOLWGO-UHFFFAOYSA-N
Compound name
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

377.10117 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10845 186.2
[M+Na]+ 400.09039 197.8
[M-H]- 376.09389 194.3
[M+NH4]+ 395.13499 198.3
[M+K]+ 416.06433 192.4
[M+H-H2O]+ 360.09843 178.0
[M+HCOO]- 422.09937 204.6
[M+CH3COO]- 436.11502 218.2
[M+Na-2H]- 398.07584 182.9
[M]+ 377.10062 190.4
[M]- 377.10172 190.4
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

patents stripe