CID 3045842

Brn 0630326

Structural Information

Molecular Formula
C22H21ClN4O
SMILES
CCCCN=CC1=C(N2C(=N1)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4)O
InChI
InChI=1S/C22H21ClN4O/c1-2-3-11-24-13-18-22(28)27-19-10-9-16(23)12-17(19)21(25-14-20(27)26-18)15-7-5-4-6-8-15/h4-10,12-13,28H,2-3,11,14H2,1H3
InChIKey
QFRVDMYXUZWXFC-UHFFFAOYSA-N
Compound name
2-(butyliminomethyl)-8-chloro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

392.14038 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14766 197.1
[M+Na]+ 415.12960 207.6
[M-H]- 391.13310 203.1
[M+NH4]+ 410.17420 208.9
[M+K]+ 431.10354 203.1
[M+H-H2O]+ 375.13764 186.3
[M+HCOO]- 437.13858 211.6
[M+CH3COO]- 451.15423 206.4
[M+Na-2H]- 413.11505 199.8
[M]+ 392.13983 199.5
[M]- 392.14093 199.5
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