CID 389412

Nsc685484

Structural Information

Molecular Formula
C22H22ClN3
SMILES
C1CC[C@H]2[C@H](C1)N=C3N2C(C=C(N3)C4=CC=C(C=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C22H22ClN3/c23-17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)26-20-9-5-4-8-18(20)24-22(26)25-19/h1-3,6-7,10-14,18,20-21H,4-5,8-9H2,(H,24,25)/t18-,20-,21?/m0/s1
InChIKey
UJRXKHRJJKJIQL-WZENJKSDSA-N
Compound name
(5aS,9aS)-2-(4-chlorophenyl)-4-phenyl-1,4,5a,6,7,8,9,9a-octahydropyrimido[1,2-a]benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.15024 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15752 188.6
[M+Na]+ 386.13946 195.4
[M-H]- 362.14296 193.2
[M+NH4]+ 381.18406 200.2
[M+K]+ 402.11340 185.6
[M+H-H2O]+ 346.14750 176.8
[M+HCOO]- 408.14844 195.6
[M+CH3COO]- 422.16409 196.2
[M+Na-2H]- 384.12491 188.9
[M]+ 363.14969 183.6
[M]- 363.15079 183.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.