CID 11956740

407582-49-4

Structural Information

Molecular Formula
C16H14N2O5S
SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C(=O)O)C#N)C(=O)O
InChI
InChI=1S/C16H14N2O5S/c1-8(15(19)20)7-23-12-4-3-10(5-11(12)6-17)14-18-9(2)13(24-14)16(21)22/h3-5,8H,7H2,1-2H3,(H,19,20)(H,21,22)
InChIKey
LCBACLAPKJRMIF-UHFFFAOYSA-N
Compound name
2-[4-(2-carboxypropoxy)-3-cyanophenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

64
Patents

346.06235 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06963 184.5
[M+Na]+ 369.05157 193.7
[M-H]- 345.05507 187.4
[M+NH4]+ 364.09617 195.8
[M+K]+ 385.02551 189.9
[M+H-H2O]+ 329.05961 171.0
[M+HCOO]- 391.06055 194.7
[M+CH3COO]- 405.07620 216.3
[M+Na-2H]- 367.03702 179.8
[M]+ 346.06180 183.7
[M]- 346.06290 183.7
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