CID 71819307

Zcz011

Structural Information

Molecular Formula
C21H18N2O2S
SMILES
CC1=CC2=C(C=C1)C(=C(N2)C3=CC=CC=C3)C(C[N+](=O)[O-])C4=CC=CS4
InChI
InChI=1S/C21H18N2O2S/c1-14-9-10-16-18(12-14)22-21(15-6-3-2-4-7-15)20(16)17(13-23(24)25)19-8-5-11-26-19/h2-12,17,22H,13H2,1H3
InChIKey
RJSPNRDBWHHFMH-UHFFFAOYSA-N
Compound name
6-methyl-3-(2-nitro-1-thiophen-2-ylethyl)-2-phenyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

15
Patents

362.1089 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.11618 180.9
[M+Na]+ 385.09812 195.8
[M+NH4]+ 380.14272 189.9
[M+K]+ 401.07206 191.5
[M-H]- 361.10162 188.3
[M+Na-2H]- 383.08357 189.7
[M]+ 362.10835 185.6
[M]- 362.10945 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe