CID 136499

4-methylisothiazole

Structural Information

Molecular Formula
C4H5NS
SMILES
CC1=CSN=C1
InChI
InChI=1S/C4H5NS/c1-4-2-5-6-3-4/h2-3H,1H3
InChIKey
YUTQRQJTFPEEPB-UHFFFAOYSA-N
Compound name
4-methyl-1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1532
Patents

99.01427 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.021546 114.3
[M+Na]+ 122.003488 124.5
[M-H]- 98.006994 117.5
[M+NH4]+ 117.048093 138.9
[M+K]+ 137.977428 123.5
[M+H-H2O]+ 82.011530 109.1
[M+HCOO]- 144.012471 134.8
[M+CH3COO]- 158.028121 163.1
[M+Na-2H]- 119.988936 119.0
[M]+ 99.01372142 116.0
[M]- 99.01481858 116.0
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