CID 20559

(1-isothiocyanatoethyl)benzene

Structural Information

Molecular Formula
C9H9NS
SMILES
CC(C1=CC=CC=C1)N=C=S
InChI
InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKey
QQCJPTVZIZVKEZ-UHFFFAOYSA-N
Compound name
1-isothiocyanatoethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

714
Patents

163.04558 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.052856 132.2
[M+Na]+ 186.034798 139.9
[M-H]- 162.038304 137.5
[M+NH4]+ 181.079403 153.9
[M+K]+ 202.008738 137.1
[M+H-H2O]+ 146.042840 126.2
[M+HCOO]- 208.043781 153.3
[M+CH3COO]- 222.059431 181.1
[M+Na-2H]- 184.020246 136.7
[M]+ 163.04503142 133.3
[M]- 163.04612858 133.3
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