CID 2759913

68693-53-8

Structural Information

Molecular Formula
C6H9NO2S
SMILES
CCC(C(=O)OC)N=C=S
InChI
InChI=1S/C6H9NO2S/c1-3-5(7-4-10)6(8)9-2/h5H,3H2,1-2H3
InChIKey
JQEICALGZPXFNA-UHFFFAOYSA-N
Compound name
methyl 2-isothiocyanatobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

159.0354 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.04268 132.3
[M+Na]+ 182.02462 139.5
[M-H]- 158.02812 134.3
[M+NH4]+ 177.06922 154.0
[M+K]+ 197.99856 138.9
[M+H-H2O]+ 142.03266 126.9
[M+HCOO]- 204.03360 152.0
[M+CH3COO]- 218.04925 180.0
[M+Na-2H]- 180.01007 134.3
[M]+ 159.03485 136.1
[M]- 159.03595 136.1
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