CID 229087

5-nitroso-2-phenyl-4,6-pyrimidinediamine

Structural Information

Molecular Formula
C10H9N5O
SMILES
C1=CC=C(C=C1)C2=NC(=C(C(=N2)N)N=O)N
InChI
InChI=1S/C10H9N5O/c11-8-7(15-16)9(12)14-10(13-8)6-4-2-1-3-5-6/h1-5H,(H4,11,12,13,14)
InChIKey
BECPHSCHRNDJSB-UHFFFAOYSA-N
Compound name
5-nitroso-2-phenylpyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

215.0807 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.08798 145.3
[M+Na]+ 238.06992 154.7
[M-H]- 214.07342 150.9
[M+NH4]+ 233.11452 160.6
[M+K]+ 254.04386 151.2
[M+H-H2O]+ 198.07796 136.1
[M+HCOO]- 260.07890 172.1
[M+CH3COO]- 274.09455 196.4
[M+Na-2H]- 236.05537 153.2
[M]+ 215.08015 143.7
[M]- 215.08125 143.7
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