CID 43408292

Methyl 3-[(4-cyanophenyl)sulfanyl]propanoate

Structural Information

Molecular Formula
C11H11NO2S
SMILES
COC(=O)CCSC1=CC=C(C=C1)C#N
InChI
InChI=1S/C11H11NO2S/c1-14-11(13)6-7-15-10-4-2-9(8-12)3-5-10/h2-5H,6-7H2,1H3
InChIKey
BNPGCWYQOIQGHI-UHFFFAOYSA-N
Compound name
methyl 3-(4-cyanophenyl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.05106 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.058336 151.3
[M+Na]+ 244.040278 161.2
[M-H]- 220.043784 155.3
[M+NH4]+ 239.084883 168.7
[M+K]+ 260.014218 158.2
[M+H-H2O]+ 204.048320 138.9
[M+HCOO]- 266.049261 166.4
[M+CH3COO]- 280.064911 198.4
[M+Na-2H]- 242.025726 153.3
[M]+ 221.05051142 150.6
[M]- 221.05160858 150.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.