CID 7064089

114461-58-4

Structural Information

Molecular Formula
C11H11NS2
SMILES
C1=CC=C(C(=C1)N)SCC2=CSC=C2
InChI
InChI=1S/C11H11NS2/c12-10-3-1-2-4-11(10)14-8-9-5-6-13-7-9/h1-7H,8,12H2
InChIKey
QUGTZMZGSFXNQM-UHFFFAOYSA-N
Compound name
2-(thiophen-3-ylmethylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.0333 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.04058 144.4
[M+Na]+ 244.02252 153.7
[M-H]- 220.02602 151.0
[M+NH4]+ 239.06712 165.1
[M+K]+ 259.99646 147.9
[M+H-H2O]+ 204.03056 138.5
[M+HCOO]- 266.03150 160.3
[M+CH3COO]- 280.04715 157.5
[M+Na-2H]- 242.00797 145.1
[M]+ 221.03275 145.4
[M]- 221.03385 145.4
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.