CID 10630874

5-methoxy-2-sulfanylbenzonitrile

Structural Information

Molecular Formula
C8H7NOS
SMILES
COC1=CC(=C(C=C1)S)C#N
InChI
InChI=1S/C8H7NOS/c1-10-7-2-3-8(11)6(4-7)5-9/h2-4,11H,1H3
InChIKey
LPXTVKCMXDQSED-UHFFFAOYSA-N
Compound name
5-methoxy-2-sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.02484 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.032116 134.4
[M+Na]+ 188.014058 146.4
[M-H]- 164.017564 139.3
[M+NH4]+ 183.058663 154.3
[M+K]+ 203.987998 143.8
[M+H-H2O]+ 148.022100 123.0
[M+HCOO]- 210.023041 151.0
[M+CH3COO]- 224.038691 190.3
[M+Na-2H]- 185.999506 138.3
[M]+ 165.02429142 133.1
[M]- 165.02538858 133.1
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

No patent data available for this compound.