CID 392736

Nsc693542

Structural Information

Molecular Formula
C22H19ClN4O
SMILES
C1C(C2=C(N1C(=O)C3=CC4=C(N3)C=CC(=C4)N)C=C(C5=CC=CC=C52)N)CCl
InChI
InChI=1S/C22H19ClN4O/c23-10-13-11-27(20-9-17(25)15-3-1-2-4-16(15)21(13)20)22(28)19-8-12-7-14(24)5-6-18(12)26-19/h1-9,13,26H,10-11,24-25H2
InChIKey
PBDNTIFKUNPLTI-UHFFFAOYSA-N
Compound name
[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-(5-amino-1H-indol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

390.12473 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.13201 192.6
[M+Na]+ 413.11395 203.2
[M-H]- 389.11745 198.7
[M+NH4]+ 408.15855 207.7
[M+K]+ 429.08789 194.0
[M+H-H2O]+ 373.12199 185.0
[M+HCOO]- 435.12293 206.5
[M+CH3COO]- 449.13858 202.2
[M+Na-2H]- 411.09940 192.5
[M]+ 390.12418 193.6
[M]- 390.12528 193.6
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