CID 23248311

63666-10-4

Structural Information

Molecular Formula
C18H22NO3S
SMILES
CC1=[N+](C2=C(C1(C)C)C3=CC=CC=C3C=C2)CCCS(=O)(=O)O
InChI
InChI=1S/C18H21NO3S/c1-13-18(2,3)17-15-8-5-4-7-14(15)9-10-16(17)19(13)11-6-12-23(20,21)22/h4-5,7-10H,6,11-12H2,1-3H3/p+1
InChIKey
MMCVWKUPUHXNQD-UHFFFAOYSA-O
Compound name
3-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

332.13205 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13933 178.2
[M+Na]+ 355.12127 188.7
[M-H]- 331.12477 182.0
[M+NH4]+ 350.16587 196.9
[M+K]+ 371.09521 177.8
[M+H-H2O]+ 315.12931 175.6
[M+HCOO]- 377.13025 191.3
[M+CH3COO]- 391.14590 199.2
[M+Na-2H]- 353.10672 184.8
[M]+ 332.13150 183.6
[M]- 332.13260 183.6
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