CID 77403

M-cresol thiocyanate

Structural Information

Molecular Formula
C8H7NOS
SMILES
CC1=C(C=CC(=C1)O)SC#N
InChI
InChI=1S/C8H7NOS/c1-6-4-7(10)2-3-8(6)11-5-9/h2-4,10H,1H3
InChIKey
AKBUQNBHFALNTI-UHFFFAOYSA-N
Compound name
(4-hydroxy-2-methylphenyl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

165.02484 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.032116 135.8
[M+Na]+ 188.014058 147.4
[M-H]- 164.017564 139.4
[M+NH4]+ 183.058663 155.1
[M+K]+ 203.987998 144.1
[M+H-H2O]+ 148.022100 124.7
[M+HCOO]- 210.023041 151.0
[M+CH3COO]- 224.038691 187.9
[M+Na-2H]- 185.999506 139.2
[M]+ 165.02429142 132.8
[M]- 165.02538858 132.8
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