CID 3070752

86869-92-3

Structural Information

Molecular Formula
C12H11N5O
SMILES
COCC1=NN=C2N1N=CC(=N2)C3=CC=CC=C3
InChI
InChI=1S/C12H11N5O/c1-18-8-11-15-16-12-14-10(7-13-17(11)12)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKey
XLFAEOISSVJMES-UHFFFAOYSA-N
Compound name
3-(methoxymethyl)-7-phenyl-[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

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.10364 153.2
[M+Na]+ 264.08558 164.9
[M-H]- 240.08908 155.0
[M+NH4]+ 259.13018 166.7
[M+K]+ 280.05952 159.9
[M+H-H2O]+ 224.09362 142.5
[M+HCOO]- 286.09456 173.5
[M+CH3COO]- 300.11021 165.3
[M+Na-2H]- 262.07103 161.7
[M]+ 241.09581 157.1
[M]- 241.09691 157.1
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