CID 36078

S 6 (pharmaceutical)

Structural Information

Molecular Formula
C10H13ClN
SMILES
C[N+]1(CCC2=C1C=CC(=C2)Cl)C
InChI
InChI=1S/C10H13ClN/c1-12(2)6-5-8-7-9(11)3-4-10(8)12/h3-4,7H,5-6H2,1-2H3/q+1
InChIKey
VTUMCCLYTIJGHE-UHFFFAOYSA-N
Compound name
5-chloro-1,1-dimethyl-2,3-dihydroindol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

182.07365 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.08093 135.3
[M+Na]+ 205.06287 145.9
[M-H]- 181.06637 138.9
[M+NH4]+ 200.10747 160.0
[M+K]+ 221.03681 136.0
[M+H-H2O]+ 165.07091 133.4
[M+HCOO]- 227.07185 152.4
[M+CH3COO]- 241.08750 174.0
[M+Na-2H]- 203.04832 143.9
[M]+ 182.07310 135.3
[M]- 182.07420 135.3
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.