CID 21728

5564-14-7

Structural Information

Molecular Formula
C16H26N2S
SMILES
CC(CC1=CNC2=C1C=C(C=C2)[S+](C)C)[N+](C)(C)C
InChI
InChI=1S/C16H26N2S/c1-12(18(2,3)4)9-13-11-17-16-8-7-14(19(5)6)10-15(13)16/h7-8,10-12,17H,9H2,1-6H3/q+2
InChIKey
FPMPXJIIFUSJSA-UHFFFAOYSA-N
Compound name
1-(5-dimethylsulfonio-1H-indol-3-yl)propan-2-yl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.18167 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.18895 162.2
[M+Na]+ 301.17089 169.4
[M-H]- 277.17439 166.3
[M+NH4]+ 296.21549 180.2
[M+K]+ 317.14483 154.8
[M+H-H2O]+ 261.17893 161.5
[M+HCOO]- 323.17987 176.5
[M+CH3COO]- 337.19552 192.3
[M+Na-2H]- 299.15634 168.2
[M]+ 278.18112 163.3
[M]- 278.18222 163.3
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.