CID 113093

63149-24-6

Structural Information

Molecular Formula
C19H24NO3S
SMILES
CC1=[N+](C2=C(C1(C)C)C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O
InChI
InChI=1S/C19H23NO3S/c1-14-19(2,3)18-16-9-5-4-8-15(16)10-11-17(18)20(14)12-6-7-13-24(21,22)23/h4-5,8-11H,6-7,12-13H2,1-3H3/p+1
InChIKey
GJCURKVOCXJAIV-UHFFFAOYSA-O
Compound name
4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

49
Patents

346.14767 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15495 182.7
[M+Na]+ 369.13689 192.8
[M-H]- 345.14039 186.3
[M+NH4]+ 364.18149 200.9
[M+K]+ 385.11083 181.7
[M+H-H2O]+ 329.14493 179.9
[M+HCOO]- 391.14587 195.5
[M+CH3COO]- 405.16152 202.2
[M+Na-2H]- 367.12234 188.9
[M]+ 346.14712 188.4
[M]- 346.14822 188.4
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

patents stripe