CID 5289411

4-{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino}benzamide

Structural Information

Molecular Formula
C18H22N6O3
SMILES
C1CCC(CC1)COC2=NC(=NC(=C2N=O)N)NC3=CC=C(C=C3)C(=O)N
InChI
InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)
InChIKey
YBKLJTXDSBEVRV-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

370.17532 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.18260 184.5
[M+Na]+ 393.16454 188.1
[M-H]- 369.16804 191.5
[M+NH4]+ 388.20914 192.1
[M+K]+ 409.13848 184.5
[M+H-H2O]+ 353.17258 172.7
[M+HCOO]- 415.17352 206.2
[M+CH3COO]- 429.18917 229.1
[M+Na-2H]- 391.14999 187.3
[M]+ 370.17477 180.2
[M]- 370.17587 180.2
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