CID 1087336

302602-92-2

Structural Information

Molecular Formula
C20H17N3O6
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=C(C=CC(=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C20H17N3O6/c1-11-16(18(25)23(22(11)2)13-6-4-3-5-7-13)21-17(24)15-10-12(19(26)27)8-9-14(15)20(28)29/h3-10H,1-2H3,(H,21,24)(H,26,27)(H,28,29)
InChIKey
UDJSQFGBVNAWSU-UHFFFAOYSA-N
Compound name
2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

395.11172 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.11900 188.7
[M+Na]+ 418.10094 196.3
[M-H]- 394.10444 195.0
[M+NH4]+ 413.14554 196.9
[M+K]+ 434.07488 192.5
[M+H-H2O]+ 378.10898 179.5
[M+HCOO]- 440.10992 207.2
[M+CH3COO]- 454.12557 221.3
[M+Na-2H]- 416.08639 186.1
[M]+ 395.11117 190.9
[M]- 395.11227 190.9
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