CID 88327

19983-15-4

Structural Information

Molecular Formula
C10H9NO2S
SMILES
C1C(N=C(S1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C10H9NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)
InChIKey
HOZQYTNELGLJMC-UHFFFAOYSA-N
Compound name
2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

207.0354 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.042676 142.9
[M+Na]+ 230.024618 151.2
[M-H]- 206.028124 147.6
[M+NH4]+ 225.069223 162.1
[M+K]+ 245.998558 147.8
[M+H-H2O]+ 190.032660 136.6
[M+HCOO]- 252.033601 159.9
[M+CH3COO]- 266.049251 179.3
[M+Na-2H]- 228.010066 144.2
[M]+ 207.03485142 143.0
[M]- 207.03594858 143.0
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