CID 392735

Nsc693541

Structural Information

Molecular Formula
C23H20ClN3O2
SMILES
COC1=CC2=C(C=C1)NC(=C2)C(=O)N3CC(C4=C3C=C(C5=CC=CC=C54)N)CCl
InChI
InChI=1S/C23H20ClN3O2/c1-29-15-6-7-19-13(8-15)9-20(26-19)23(28)27-12-14(11-24)22-17-5-3-2-4-16(17)18(25)10-21(22)27/h2-10,14,26H,11-12,25H2,1H3
InChIKey
HQOMUDZMZFTCPL-UHFFFAOYSA-N
Compound name
[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-(5-methoxy-1H-indol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

405.1244 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.13168 197.6
[M+Na]+ 428.11362 208.3
[M-H]- 404.11712 203.9
[M+NH4]+ 423.15822 212.4
[M+K]+ 444.08756 199.7
[M+H-H2O]+ 388.12166 189.7
[M+HCOO]- 450.12260 210.7
[M+CH3COO]- 464.13825 207.3
[M+Na-2H]- 426.09907 197.0
[M]+ 405.12385 201.5
[M]- 405.12495 201.5
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