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 153.7
[M+Na]+ 238.02970 165.9
[M-H]- 214.03320 159.5
[M+NH4]+ 233.07430 172.5
[M+K]+ 254.00364 160.0
[M+H-H2O]+ 198.03774 141.6
[M+HCOO]- 260.03868 169.8
[M+CH3COO]- 274.05433 165.7
[M+Na-2H]- 236.01515 154.9
[M]+ 215.03993 150.5
[M]- 215.04103 150.5
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.