CID 21178

5102-06-7

Structural Information

Molecular Formula
C12H16N2S
SMILES
CC(CC1=CNC2=C1C=C(C=C2)SC)N
InChI
InChI=1S/C12H16N2S/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3
InChIKey
FMZDOOIQHHJMJP-UHFFFAOYSA-N
Compound name
1-(5-methylsulfanyl-1H-indol-3-yl)propan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10342 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11070 147.9
[M+Na]+ 243.09264 157.4
[M-H]- 219.09614 150.1
[M+NH4]+ 238.13724 168.0
[M+K]+ 259.06658 152.2
[M+H-H2O]+ 203.10068 142.2
[M+HCOO]- 265.10162 165.1
[M+CH3COO]- 279.11727 160.4
[M+Na-2H]- 241.07809 149.7
[M]+ 220.10287 149.6
[M]- 220.10397 149.6
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.