CID 10215876

Schembl5194112

Structural Information

Molecular Formula
C21H20N2O3S
SMILES
CC1=CC=C(C=C1)C(=O)N(C2=C(SC(=N2)C3=CC=CC=C3)C(=O)O)C(C)C
InChI
InChI=1S/C21H20N2O3S/c1-13(2)23(20(24)16-11-9-14(3)10-12-16)18-17(21(25)26)27-19(22-18)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,25,26)
InChIKey
DZINLFSOGYRTBP-UHFFFAOYSA-N
Compound name
4-[(4-methylbenzoyl)-propan-2-ylamino]-2-phenyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

380.11948 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.12676 190.6
[M+Na]+ 403.10870 196.4
[M-H]- 379.11220 199.6
[M+NH4]+ 398.15330 202.6
[M+K]+ 419.08264 192.5
[M+H-H2O]+ 363.11674 182.0
[M+HCOO]- 425.11768 206.4
[M+CH3COO]- 439.13333 220.7
[M+Na-2H]- 401.09415 186.8
[M]+ 380.11893 194.2
[M]- 380.12003 194.2
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

patents stripe