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]+ 174.058336 136.4
[M+Na]+ 196.040278 143.4
[M-H]- 172.043784 138.1
[M+NH4]+ 191.084883 157.6
[M+K]+ 212.014218 142.1
[M+H-H2O]+ 156.048320 130.7
[M+HCOO]- 218.049261 156.9
[M+CH3COO]- 232.064911 182.2
[M+Na-2H]- 194.025726 139.0
[M]+ 173.05051142 141.1
[M]- 173.05160858 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.