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

18
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 185.9
[M+Na]+ 385.09812 193.0
[M-H]- 361.10162 195.2
[M+NH4]+ 380.14272 200.5
[M+K]+ 401.07206 182.4
[M+H-H2O]+ 345.10616 182.8
[M+HCOO]- 407.10710 204.3
[M+CH3COO]- 421.12275 205.7
[M+Na-2H]- 383.08357 186.8
[M]+ 362.10835 186.7
[M]- 362.10945 186.7
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.