CID 122668

Ethylbenzoprim

Structural Information

Molecular Formula
C21H24N6O2
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)N(CC)CC3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H24N6O2/c1-3-16-19(20(22)25-21(23)24-16)15-10-11-17(18(12-15)27(28)29)26(4-2)13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H4,22,23,24,25)
InChIKey
IMIGOGRRRKKZEC-UHFFFAOYSA-N
Compound name
5-[4-[benzyl(ethyl)amino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

392.19608 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.20336 194.4
[M+Na]+ 415.18530 208.2
[M+NH4]+ 410.22990 200.3
[M+K]+ 431.15924 203.6
[M-H]- 391.18880 202.8
[M+Na-2H]- 413.17075 203.3
[M]+ 392.19553 198.5
[M]- 392.19663 198.5
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