CID 10910114

183946-30-7

Structural Information

Molecular Formula
C9H7NOS
SMILES
C1=CC=C2C(=C1)C(=C(N2)S)C=O
InChI
InChI=1S/C9H7NOS/c11-5-7-6-3-1-2-4-8(6)10-9(7)12/h1-5,10,12H
InChIKey
ITVZJCAUYSGPDZ-UHFFFAOYSA-N
Compound name
2-sulfanyl-1H-indole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

177.02484 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.032116 132.7
[M+Na]+ 200.014058 145.0
[M-H]- 176.017564 136.1
[M+NH4]+ 195.058663 155.2
[M+K]+ 215.987998 140.4
[M+H-H2O]+ 160.022100 127.8
[M+HCOO]- 222.023041 152.1
[M+CH3COO]- 236.038691 147.5
[M+Na-2H]- 197.999506 137.5
[M]+ 177.02429142 136.4
[M]- 177.02538858 136.4
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