CID 21442

5345-64-2

Structural Information

Molecular Formula
C7H11NO2S
SMILES
CCCCOC(=O)CSC#N
InChI
InChI=1S/C7H11NO2S/c1-2-3-4-10-7(9)5-11-6-8/h2-5H2,1H3
InChIKey
XZTITLBRCIKBCW-UHFFFAOYSA-N
Compound name
butyl 2-thiocyanatoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.05106 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.05834 136.7
[M+Na]+ 196.04028 145.6
[M-H]- 172.04378 138.2
[M+NH4]+ 191.08488 155.8
[M+K]+ 212.01422 145.1
[M+H-H2O]+ 156.04832 125.3
[M+HCOO]- 218.04926 151.5
[M+CH3COO]- 232.06491 191.0
[M+Na-2H]- 194.02573 139.0
[M]+ 173.05051 136.7
[M]- 173.05161 136.7
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

No patent data available for this compound.