CID 3070765

86870-06-6

Structural Information

Molecular Formula
C12H11N5O
SMILES
CC1=NN=C2N1N=CC(=N2)C3=CC=C(C=C3)OC
InChI
InChI=1S/C12H11N5O/c1-8-15-16-12-14-11(7-13-17(8)12)9-3-5-10(18-2)6-4-9/h3-7H,1-2H3
InChIKey
MTUNCEYDAHAALF-UHFFFAOYSA-N
Compound name
7-(4-methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

241.09636 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.10364 154.2
[M+Na]+ 264.08558 166.9
[M-H]- 240.08908 156.4
[M+NH4]+ 259.13018 168.0
[M+K]+ 280.05952 161.8
[M+H-H2O]+ 224.09362 143.7
[M+HCOO]- 286.09456 174.4
[M+CH3COO]- 300.11021 166.6
[M+Na-2H]- 262.07103 161.9
[M]+ 241.09581 158.5
[M]- 241.09691 158.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe