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
3
Annotation Hits

0
References

52
Patents

346.14767 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.154946 182.7
[M+Na]+ 369.136888 192.8
[M-H]- 345.140394 186.3
[M+NH4]+ 364.181493 200.9
[M+K]+ 385.110828 181.7
[M+H-H2O]+ 329.144930 179.9
[M+HCOO]- 391.145871 195.5
[M+CH3COO]- 405.161521 202.2
[M+Na-2H]- 367.122336 188.9
[M]+ 346.14712142 188.4
[M]- 346.14821858 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