CID 387496

Nsc681296

Structural Information

Molecular Formula
C13H20ClN2O2S
SMILES
C[N+](C)(C)C1=CC2=C(C=C1)C(CN2S(=O)(=O)C)CCl
InChI
InChI=1S/C13H20ClN2O2S/c1-16(2,3)11-5-6-12-10(8-14)9-15(13(12)7-11)19(4,17)18/h5-7,10H,8-9H2,1-4H3/q+1
InChIKey
KIZXBLNABRRAAP-UHFFFAOYSA-N
Compound name
[3-(chloromethyl)-1-methylsulfonyl-2,3-dihydroindol-6-yl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.0934 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10068 166.1
[M+Na]+ 326.08262 175.8
[M-H]- 302.08612 171.4
[M+NH4]+ 321.12722 185.1
[M+K]+ 342.05656 166.2
[M+H-H2O]+ 286.09066 164.1
[M+HCOO]- 348.09160 177.1
[M+CH3COO]- 362.10725 198.2
[M+Na-2H]- 324.06807 172.2
[M]+ 303.09285 170.9
[M]- 303.09395 170.9
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.