CID 519659

19394-61-7

Structural Information

Molecular Formula
C13H9NS
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2N=C=S
InChI
InChI=1S/C13H9NS/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H
InChIKey
OAYSYSIGKCDBKZ-UHFFFAOYSA-N
Compound name
1-isothiocyanato-2-phenylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

211.04558 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.052856 143.3
[M+Na]+ 234.034798 152.2
[M-H]- 210.038304 151.8
[M+NH4]+ 229.079403 163.0
[M+K]+ 250.008738 147.1
[M+H-H2O]+ 194.042840 136.2
[M+HCOO]- 256.043781 165.9
[M+CH3COO]- 270.059431 157.2
[M+Na-2H]- 232.020246 149.0
[M]+ 211.04503142 144.3
[M]- 211.04612858 144.3
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