CID 25219629

915923-05-6

Structural Information

Molecular Formula
C7H11NOS
SMILES
CC1=C(C(=NO1)C)CCS
InChI
InChI=1S/C7H11NOS/c1-5-7(3-4-10)6(2)9-8-5/h10H,3-4H2,1-2H3
InChIKey
YCAOLMCCUVXXJA-UHFFFAOYSA-N
Compound name
2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

157.05614 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.063416 129.9
[M+Na]+ 180.045358 140.6
[M-H]- 156.048864 134.0
[M+NH4]+ 175.089963 151.6
[M+K]+ 196.019298 140.0
[M+H-H2O]+ 140.053400 124.8
[M+HCOO]- 202.054341 148.8
[M+CH3COO]- 216.069991 176.1
[M+Na-2H]- 178.030806 132.7
[M]+ 157.05559142 135.4
[M]- 157.05668858 135.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe