CID 56604460

1349717-27-6

Structural Information

Molecular Formula
C12H9NOS
SMILES
C1=CC(=CC(=C1)C2=CC=C(S2)C#N)CO
InChI
InChI=1S/C12H9NOS/c13-7-11-4-5-12(15-11)10-3-1-2-9(6-10)8-14/h1-6,14H,8H2
InChIKey
DKABHGUKEGNMPP-UHFFFAOYSA-N
Compound name
5-[3-(hydroxymethyl)phenyl]thiophene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.04048 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.04776 142.5
[M+Na]+ 238.02970 155.0
[M+NH4]+ 233.07430 148.5
[M+K]+ 254.00364 144.9
[M-H]- 214.03320 139.1
[M+Na-2H]- 236.01515 147.7
[M]+ 215.03993 143.0
[M]- 215.04103 143.0
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.