CID 2392401

1-(2-isothiocyanatoethyl)-4-methoxybenzene

Structural Information

Molecular Formula
C10H11NOS
SMILES
COC1=CC=C(C=C1)CCN=C=S
InChI
InChI=1S/C10H11NOS/c1-12-10-4-2-9(3-5-10)6-7-11-8-13/h2-5H,6-7H2,1H3
InChIKey
JIZVGEJTLPEYLM-UHFFFAOYSA-N
Compound name
1-(2-isothiocyanatoethyl)-4-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

37
Patents

193.05614 Da
Monoisotopic Mass

3.4
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

literature stripe

Patent stripe

patents stripe