CID 3005127

Nsc674643

Structural Information

Molecular Formula
C14H16N2S
SMILES
C=CCC(=S)NCCC1=CNC2=CC=CC=C21
InChI
InChI=1S/C14H16N2S/c1-2-5-14(17)15-9-8-11-10-16-13-7-4-3-6-12(11)13/h2-4,6-7,10,16H,1,5,8-9H2,(H,15,17)
InChIKey
IYVBEJWPJTUBIB-UHFFFAOYSA-N
Compound name
N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.10342 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.11070 155.4
[M+Na]+ 267.09264 163.7
[M-H]- 243.09614 157.4
[M+NH4]+ 262.13724 174.3
[M+K]+ 283.06658 157.2
[M+H-H2O]+ 227.10068 149.0
[M+HCOO]- 289.10162 172.9
[M+CH3COO]- 303.11727 191.7
[M+Na-2H]- 265.07809 157.7
[M]+ 244.10287 156.8
[M]- 244.10397 156.8
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.