CID 140454

Methyl 3-isothiocyanatopropionate

Structural Information

Molecular Formula
C5H7NO2S
SMILES
COC(=O)CCN=C=S
InChI
InChI=1S/C5H7NO2S/c1-8-5(7)2-3-6-4-9/h2-3H2,1H3
InChIKey
VLIJIUDWAKBKSO-UHFFFAOYSA-N
Compound name
methyl 3-isothiocyanatopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

145.01974 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.02702 127.4
[M+Na]+ 168.00896 135.3
[M-H]- 144.01246 129.5
[M+NH4]+ 163.05356 149.7
[M+K]+ 183.98290 134.5
[M+H-H2O]+ 128.01700 122.1
[M+HCOO]- 190.01794 148.5
[M+CH3COO]- 204.03359 176.1
[M+Na-2H]- 165.99441 131.1
[M]+ 145.01919 131.4
[M]- 145.02029 131.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe