CID 72438

Methylbenzoprim

Structural Information

Molecular Formula
C20H22N6O2
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)N(C)CC3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H22N6O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-10-16(17(11-14)26(27)28)25(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H4,21,22,23,24)
InChIKey
NUFNKYNBZYIQDG-UHFFFAOYSA-N
Compound name
5-[4-[benzyl(methyl)amino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

923
Patents

378.18042 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.18770 189.6
[M+Na]+ 401.16964 194.6
[M-H]- 377.17314 197.5
[M+NH4]+ 396.21424 196.9
[M+K]+ 417.14358 185.5
[M+H-H2O]+ 361.17768 182.2
[M+HCOO]- 423.17862 213.5
[M+CH3COO]- 437.19427 225.4
[M+Na-2H]- 399.15509 194.4
[M]+ 378.17987 186.8
[M]- 378.18097 186.8
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