CID 85054

2-isopropylthiazole

Structural Information

Molecular Formula
C6H9NS
SMILES
CC(C)C1=NC=CS1
InChI
InChI=1S/C6H9NS/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3
InChIKey
BZFIPFGRXRRZSP-UHFFFAOYSA-N
Compound name
2-propan-2-yl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2922
Patents

127.04557 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.052846 123.9
[M+Na]+ 150.034788 133.0
[M-H]- 126.038294 126.9
[M+NH4]+ 145.079393 147.4
[M+K]+ 166.008728 131.9
[M+H-H2O]+ 110.042830 118.4
[M+HCOO]- 172.043771 142.7
[M+CH3COO]- 186.059421 170.0
[M+Na-2H]- 148.020236 126.5
[M]+ 127.04502142 125.8
[M]- 127.04611858 125.8
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