CID 2794

Clofazimine

Structural Information

Molecular Formula
C27H22Cl2N4
SMILES
CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl
InChI
InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3
InChIKey
WDQPAMHFFCXSNU-UHFFFAOYSA-N
Compound name
N,5-bis(4-chlorophenyl)-3-propan-2-yliminophenazin-2-amine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1704
References

21045
Patents

472.12216 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.12944 214.5
[M+Na]+ 495.11138 224.2
[M-H]- 471.11488 222.9
[M+NH4]+ 490.15598 222.9
[M+K]+ 511.08532 214.2
[M+H-H2O]+ 455.11942 201.8
[M+HCOO]- 517.12036 224.7
[M+CH3COO]- 531.13601 222.2
[M+Na-2H]- 493.09683 218.5
[M]+ 472.12161 219.0
[M]- 472.12271 219.0
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