CID 16075547

4-[(2,4-dimethylbenzoyl)amino]-2-morpholino-thiazole-5-carboxylic acid

Structural Information

Molecular Formula
C17H19N3O4S
SMILES
CC1=CC(=C(C=C1)C(=O)NC2=C(SC(=N2)N3CCOCC3)C(=O)O)C
InChI
InChI=1S/C17H19N3O4S/c1-10-3-4-12(11(2)9-10)15(21)18-14-13(16(22)23)25-17(19-14)20-5-7-24-8-6-20/h3-4,9H,5-8H2,1-2H3,(H,18,21)(H,22,23)
InChIKey
CPZAVUBXIMSLQP-UHFFFAOYSA-N
Compound name
4-[(2,4-dimethylbenzoyl)amino]-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.10962 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.11690 183.5
[M+Na]+ 384.09884 189.3
[M-H]- 360.10234 190.2
[M+NH4]+ 379.14344 193.2
[M+K]+ 400.07278 186.1
[M+H-H2O]+ 344.10688 175.2
[M+HCOO]- 406.10782 195.1
[M+CH3COO]- 420.12347 212.4
[M+Na-2H]- 382.08429 180.6
[M]+ 361.10907 183.8
[M]- 361.11017 183.8
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.