CID 137833

3-methoxycarbonylphenyl isothiocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

137
Patents

193.01974 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 140.4
[M+Na]+ 216.00896 152.2
[M+NH4]+ 211.05356 148.7
[M+K]+ 231.98290 143.9
[M-H]- 192.01246 142.8
[M+Na-2H]- 213.99441 146.7
[M]+ 193.01919 143.1
[M]- 193.02029 143.1
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