CID 10141893

(r,s)-am1241

Structural Information

Molecular Formula
C22H22IN3O3
SMILES
CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C4=C(C=CC(=C4)[N+](=O)[O-])I
InChI
InChI=1S/C22H22IN3O3/c1-24-11-5-4-6-16(24)13-25-14-19(17-7-2-3-8-21(17)25)22(27)18-12-15(26(28)29)9-10-20(18)23/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3
InChIKey
ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Compound name
(2-iodo-5-nitrophenyl)-[1-[(1-methylpiperidin-2-yl)methyl]indol-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

110
References

130
Patents

503.0706 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.07788 200.9
[M+Na]+ 526.05982 198.9
[M-H]- 502.06332 201.0
[M+NH4]+ 521.10442 206.0
[M+K]+ 542.03376 195.1
[M+H-H2O]+ 486.06786 190.8
[M+HCOO]- 548.06880 213.5
[M+CH3COO]- 562.08445 223.9
[M+Na-2H]- 524.04527 191.1
[M]+ 503.07005 195.4
[M]- 503.07115 195.4
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