CID 200740

2620-52-2

Structural Information

Molecular Formula
C9H8N2O2S
SMILES
CNC(=O)OC1=CC=C(C=C1)SC#N
InChI
InChI=1S/C9H8N2O2S/c1-11-9(12)13-7-2-4-8(5-3-7)14-6-10/h2-5H,1H3,(H,11,12)
InChIKey
KMAYYXLXLJQEMB-UHFFFAOYSA-N
Compound name
(4-thiocyanatophenyl) N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.03065 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.037926 148.6
[M+Na]+ 231.019868 158.2
[M-H]- 207.023374 152.6
[M+NH4]+ 226.064473 165.9
[M+K]+ 246.993808 155.8
[M+H-H2O]+ 191.027910 135.9
[M+HCOO]- 253.028851 164.9
[M+CH3COO]- 267.044501 196.9
[M+Na-2H]- 229.005316 151.5
[M]+ 208.03010142 146.2
[M]- 208.03119858 146.2
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.