CID 1115922

2-(isoquinolin-1-ylsulfanyl)acetic acid

Structural Information

Molecular Formula
C11H9NO2S
SMILES
C1=CC=C2C(=C1)C=CN=C2SCC(=O)O
InChI
InChI=1S/C11H9NO2S/c13-10(14)7-15-11-9-4-2-1-3-8(9)5-6-12-11/h1-6H,7H2,(H,13,14)
InChIKey
PISYQRRSPUEVQL-UHFFFAOYSA-N
Compound name
2-isoquinolin-1-ylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

219.0354 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.042676 143.6
[M+Na]+ 242.024618 152.2
[M-H]- 218.028124 145.6
[M+NH4]+ 237.069223 161.6
[M+K]+ 257.998558 148.1
[M+H-H2O]+ 202.032660 137.3
[M+HCOO]- 264.033601 159.1
[M+CH3COO]- 278.049251 183.8
[M+Na-2H]- 240.010066 148.9
[M]+ 219.03485142 145.9
[M]- 219.03594858 145.9
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

patents stripe