CID 382868

Nsc670701

Structural Information

Molecular Formula
C22H28N4O2
SMILES
CC(C)N(CCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-])C(C)C
InChI
InChI=1S/C22H28N4O2/c1-15(2)25(16(3)4)14-8-13-23-22-17-9-5-6-10-18(17)24-19-11-7-12-20(21(19)22)26(27)28/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,23,24)
InChIKey
BDZXLOYAYMXWIL-UHFFFAOYSA-N
Compound name
N-(1-nitroacridin-9-yl)-N',N'-di(propan-2-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

380.22122 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.22850 191.4
[M+Na]+ 403.21044 194.9
[M-H]- 379.21394 195.9
[M+NH4]+ 398.25504 202.7
[M+K]+ 419.18438 187.3
[M+H-H2O]+ 363.21848 185.9
[M+HCOO]- 425.21942 212.3
[M+CH3COO]- 439.23507 227.2
[M+Na-2H]- 401.19589 197.2
[M]+ 380.22067 193.4
[M]- 380.22177 193.4
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.