CID 85243

Methyl 2-isothiocyanatobenzoate

Structural Information

Molecular Formula
C9H7NO2S
SMILES
COC(=O)C1=CC=CC=C1N=C=S
InChI
InChI=1S/C9H7NO2S/c1-12-9(11)7-4-2-3-5-8(7)10-6-13/h2-5H,1H3
InChIKey
UNXVHBOJSCWVCD-UHFFFAOYSA-N
Compound name
methyl 2-isothiocyanatobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

136
Patents

193.01974 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 138.1
[M+Na]+ 216.00896 146.8
[M-H]- 192.01246 143.7
[M+NH4]+ 211.05356 158.6
[M+K]+ 231.98290 144.3
[M+H-H2O]+ 176.01700 131.9
[M+HCOO]- 238.01794 159.8
[M+CH3COO]- 252.03359 184.6
[M+Na-2H]- 213.99441 142.0
[M]+ 193.01919 141.6
[M]- 193.02029 141.6
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