CID 40787

2-isopropyl-4,5-dimethylthiazole

Structural Information

Molecular Formula
C8H13NS
SMILES
CC1=C(SC(=N1)C(C)C)C
InChI
InChI=1S/C8H13NS/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3
InChIKey
GDYKEHYOOVICQZ-UHFFFAOYSA-N
Compound name
4,5-dimethyl-2-propan-2-yl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

201
Patents

155.07687 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.08415 131.4
[M+Na]+ 178.06609 141.3
[M-H]- 154.06959 134.8
[M+NH4]+ 173.11069 154.4
[M+K]+ 194.04003 139.6
[M+H-H2O]+ 138.07413 126.1
[M+HCOO]- 200.07507 149.5
[M+CH3COO]- 214.09072 178.1
[M+Na-2H]- 176.05154 131.7
[M]+ 155.07632 134.7
[M]- 155.07742 134.7
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