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]+ 158.06342 129.9
[M+Na]+ 180.04536 140.6
[M-H]- 156.04886 134.0
[M+NH4]+ 175.08996 151.6
[M+K]+ 196.01930 140.0
[M+H-H2O]+ 140.05340 124.8
[M+HCOO]- 202.05434 148.8
[M+CH3COO]- 216.06999 176.1
[M+Na-2H]- 178.03081 132.7
[M]+ 157.05559 135.4
[M]- 157.05669 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