CID 28241

Acridine half-mustard

Structural Information

Molecular Formula
C19H21Cl2N3O
SMILES
COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCNCCCl
InChI
InChI=1S/C19H21Cl2N3O/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24)
InChIKey
OAPNFEMIOBGOHM-UHFFFAOYSA-N
Compound name
N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

69
References

96
Patents

377.10617 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.11345 185.6
[M+Na]+ 400.09539 195.3
[M-H]- 376.09889 188.6
[M+NH4]+ 395.13999 199.7
[M+K]+ 416.06933 187.3
[M+H-H2O]+ 360.10343 177.9
[M+HCOO]- 422.10437 198.9
[M+CH3COO]- 436.12002 195.5
[M+Na-2H]- 398.08084 192.4
[M]+ 377.10562 193.5
[M]- 377.10672 193.5
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