CID 12146789

1-(2-isothiocyanatoethyl)-2-methoxybenzene

Structural Information

Molecular Formula
C10H11NOS
SMILES
COC1=CC=CC=C1CCN=C=S
InChI
InChI=1S/C10H11NOS/c1-12-10-5-3-2-4-9(10)6-7-11-8-13/h2-5H,6-7H2,1H3
InChIKey
AIBHUSMWEAPTQZ-UHFFFAOYSA-N
Compound name
1-(2-isothiocyanatoethyl)-2-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

193.05614 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.063416 139.4
[M+Na]+ 216.045358 147.7
[M-H]- 192.048864 144.7
[M+NH4]+ 211.089963 160.1
[M+K]+ 232.019298 144.6
[M+H-H2O]+ 176.053400 133.0
[M+HCOO]- 238.054341 161.4
[M+CH3COO]- 252.069991 186.4
[M+Na-2H]- 214.030806 143.9
[M]+ 193.05559142 143.3
[M]- 193.05668858 143.3
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

patents stripe