CID 8972

Acridine mustard

Structural Information

Molecular Formula
C21H25Cl2N3O
SMILES
CCN(CCCNC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC)CCCl
InChI
InChI=1S/C21H25Cl2N3O/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25)
InChIKey
OIFINQAUHKZSBV-UHFFFAOYSA-N
Compound name
N'-(2-chloroethyl)-N-(6-chloro-2-methoxyacridin-9-yl)-N'-ethylpropane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

36
References

3494
Patents

405.13748 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.14476 195.6
[M+Na]+ 428.12670 204.5
[M-H]- 404.13020 199.7
[M+NH4]+ 423.17130 209.2
[M+K]+ 444.10064 197.4
[M+H-H2O]+ 388.13474 187.2
[M+HCOO]- 450.13568 208.7
[M+CH3COO]- 464.15133 231.7
[M+Na-2H]- 426.11215 200.6
[M]+ 405.13693 205.4
[M]- 405.13803 205.4
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