CID 362987

Nsc627515

Structural Information

Molecular Formula
C23H22BrNO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=CC(=C2CN3CCC4=CC=CC=C43)Br)OC
InChI
InChI=1S/C23H22BrNO4S/c1-16-7-9-18(10-8-16)30(26,27)29-23-19(20(24)11-12-22(23)28-2)15-25-14-13-17-5-3-4-6-21(17)25/h3-12H,13-15H2,1-2H3
InChIKey
QZCOXPNJZQZLRK-UHFFFAOYSA-N
Compound name
[3-bromo-2-(2,3-dihydroindol-1-ylmethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.0453 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.05258 203.1
[M+Na]+ 510.03452 214.8
[M-H]- 486.03802 215.2
[M+NH4]+ 505.07912 216.8
[M+K]+ 526.00846 202.7
[M+H-H2O]+ 470.04256 201.9
[M+HCOO]- 532.04350 216.3
[M+CH3COO]- 546.05915 228.9
[M+Na-2H]- 508.01997 205.1
[M]+ 487.04475 227.6
[M]- 487.04585 227.6
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

No patent data available for this compound.