CID 45085953

5-(1-hydroxyethyl)thiophene-2-carbonitrile

Structural Information

Molecular Formula
C7H7NOS
SMILES
CC(C1=CC=C(S1)C#N)O
InChI
InChI=1S/C7H7NOS/c1-5(9)7-3-2-6(4-8)10-7/h2-3,5,9H,1H3
InChIKey
IGCHXOJQJCMNQS-UHFFFAOYSA-N
Compound name
5-(1-hydroxyethyl)thiophene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

153.02484 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.032116 136.5
[M+Na]+ 176.014058 147.6
[M-H]- 152.017564 140.0
[M+NH4]+ 171.058663 157.5
[M+K]+ 191.987998 145.0
[M+H-H2O]+ 136.022100 125.3
[M+HCOO]- 198.023041 151.7
[M+CH3COO]- 212.038691 185.0
[M+Na-2H]- 173.999506 137.7
[M]+ 153.02429142 133.1
[M]- 153.02538858 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

patents stripe