CID 23424511

1510-25-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

211.04558 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05286 143.3
[M+Na]+ 234.03480 152.2
[M-H]- 210.03830 151.8
[M+NH4]+ 229.07940 163.0
[M+K]+ 250.00874 147.1
[M+H-H2O]+ 194.04284 136.2
[M+HCOO]- 256.04378 165.9
[M+CH3COO]- 270.05943 157.2
[M+Na-2H]- 232.02025 149.0
[M]+ 211.04503 144.3
[M]- 211.04613 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

No literature data available for this compound.

Patent stripe

patents stripe