CID 241929

Mls003389388

Structural Information

Molecular Formula
C12H14N6O
SMILES
CC1=C(C=C(C=C1)NC2=NC(=NC(=C2N=O)N)N)C
InChI
InChI=1S/C12H14N6O/c1-6-3-4-8(5-7(6)2)15-11-9(18-19)10(13)16-12(14)17-11/h3-5H,1-2H3,(H5,13,14,15,16,17)
InChIKey
PETXMOGANRTKCW-UHFFFAOYSA-N
Compound name
4-N-(3,4-dimethylphenyl)-5-nitrosopyrimidine-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

258.1229 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.13018 159.7
[M+Na]+ 281.11212 169.2
[M-H]- 257.11562 165.7
[M+NH4]+ 276.15672 173.5
[M+K]+ 297.08606 165.4
[M+H-H2O]+ 241.12016 150.1
[M+HCOO]- 303.12110 186.7
[M+CH3COO]- 317.13675 210.4
[M+Na-2H]- 279.09757 165.4
[M]+ 258.12235 158.9
[M]- 258.12345 158.9
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

No patent data available for this compound.