CID 527435

3-mercapto-2-methylpentanal

Structural Information

Molecular Formula
C6H12OS
SMILES
CCC(C(C)C=O)S
InChI
InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3
InChIKey
FSAGSGCELJTQFN-UHFFFAOYSA-N
Compound name
2-methyl-3-sulfanylpentanal
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

474
Patents

132.06088 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.068156 126.9
[M+Na]+ 155.050098 133.9
[M-H]- 131.053604 127.6
[M+NH4]+ 150.094703 149.5
[M+K]+ 171.024038 133.5
[M+H-H2O]+ 115.058140 122.4
[M+HCOO]- 177.059081 143.6
[M+CH3COO]- 191.074731 173.9
[M+Na-2H]- 153.035546 128.1
[M]+ 132.06033142 129.8
[M]- 132.06142858 129.8
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