CID 1277670

5285-74-5

Structural Information

Molecular Formula
C8H7NS
SMILES
CC1=CC=C(C=C1)SC#N
InChI
InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)10-6-9/h2-5H,1H3
InChIKey
VDURJIGQVKMELT-UHFFFAOYSA-N
Compound name
(4-methylphenyl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

105
Patents

149.02992 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.03720 132.1
[M+Na]+ 172.01914 143.5
[M-H]- 148.02264 136.6
[M+NH4]+ 167.06374 152.3
[M+K]+ 187.99308 140.3
[M+H-H2O]+ 132.02718 120.6
[M+HCOO]- 194.02812 148.4
[M+CH3COO]- 208.04377 187.5
[M+Na-2H]- 170.00459 136.5
[M]+ 149.02937 129.2
[M]- 149.03047 129.2
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