CID 5287703

3-(hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)-2-phenyl-1h-indole-4,7-dione

Structural Information

Molecular Formula
C19H18N2O3
SMILES
C[C@@H]1CN1C2=CC(=O)C3=C(C2=O)C(=C(N3C)C4=CC=CC=C4)CO
InChI
InChI=1S/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/t11-,21?/m1/s1
InChIKey
RQFCSAVLOHDQNB-ZIFPNCEFSA-N
Compound name
3-(hydroxymethyl)-1-methyl-5-[(2R)-2-methylaziridin-1-yl]-2-phenylindole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

322.13174 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.13902 179.4
[M+Na]+ 345.12096 191.8
[M-H]- 321.12446 187.6
[M+NH4]+ 340.16556 189.1
[M+K]+ 361.09490 184.2
[M+H-H2O]+ 305.12900 171.6
[M+HCOO]- 367.12994 197.9
[M+CH3COO]- 381.14559 190.4
[M+Na-2H]- 343.10641 178.6
[M]+ 322.13119 184.0
[M]- 322.13229 184.0
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