CID 21357

5285-87-0

Structural Information

Molecular Formula
C7H5NS
SMILES
C1=CC=C(C=C1)SC#N
InChI
InChI=1S/C7H5NS/c8-6-9-7-4-2-1-3-5-7/h1-5H
InChIKey
YXCDJKQYFBEAOU-UHFFFAOYSA-N
Compound name
phenyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

850
Patents

135.01427 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.02155 128.7
[M+Na]+ 158.00349 139.7
[M-H]- 134.00699 133.0
[M+NH4]+ 153.04809 149.1
[M+K]+ 173.97743 136.7
[M+H-H2O]+ 118.01153 117.1
[M+HCOO]- 180.01247 145.3
[M+CH3COO]- 194.02812 183.9
[M+Na-2H]- 155.98894 134.1
[M]+ 135.01372 125.1
[M]- 135.01482 125.1
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