CID 2733639

Methyl 2-isothiocyanatopropanoate

Structural Information

Molecular Formula
C5H7NO2S
SMILES
CC(C(=O)OC)N=C=S
InChI
InChI=1S/C5H7NO2S/c1-4(6-3-9)5(7)8-2/h4H,1-2H3
InChIKey
LFRBLTIOKKCLSD-UHFFFAOYSA-N
Compound name
methyl 2-isothiocyanatopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

145.01974 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.02702 127.8
[M+Na]+ 168.00896 135.3
[M-H]- 144.01246 130.0
[M+NH4]+ 163.05356 150.0
[M+K]+ 183.98290 135.1
[M+H-H2O]+ 128.01700 122.6
[M+HCOO]- 190.01794 147.8
[M+CH3COO]- 204.03359 177.0
[M+Na-2H]- 165.99441 130.3
[M]+ 145.01919 131.2
[M]- 145.02029 131.2
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