CID 42766

58511-01-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.05106 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.05834 136.4
[M+Na]+ 196.04028 143.4
[M-H]- 172.04378 138.1
[M+NH4]+ 191.08488 157.6
[M+K]+ 212.01422 142.1
[M+H-H2O]+ 156.04832 130.7
[M+HCOO]- 218.04926 156.9
[M+CH3COO]- 232.06491 182.2
[M+Na-2H]- 194.02573 139.0
[M]+ 173.05051 141.1
[M]- 173.05161 141.1
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

No patent data available for this compound.