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]+ 174.058336 136.7
[M+Na]+ 196.040278 145.6
[M-H]- 172.043784 138.2
[M+NH4]+ 191.084883 155.8
[M+K]+ 212.014218 145.1
[M+H-H2O]+ 156.048320 125.3
[M+HCOO]- 218.049261 151.5
[M+CH3COO]- 232.064911 191.0
[M+Na-2H]- 194.025726 139.0
[M]+ 173.05051142 136.7
[M]- 173.05160858 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.