CID 3070759

86870-00-0

Structural Information

Molecular Formula
C14H15N5
SMILES
CCCCC1=NN=C2N1N=CC(=N2)C3=CC=CC=C3
InChI
InChI=1S/C14H15N5/c1-2-3-9-13-17-18-14-16-12(10-15-19(13)14)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3
InChIKey
ULAOAUROMPQUOH-UHFFFAOYSA-N
Compound name
3-butyl-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

253.13275 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.14003 159.2
[M+Na]+ 276.12197 170.2
[M-H]- 252.12547 160.6
[M+NH4]+ 271.16657 172.3
[M+K]+ 292.09591 164.2
[M+H-H2O]+ 236.13001 148.2
[M+HCOO]- 298.13095 178.6
[M+CH3COO]- 312.14660 170.6
[M+Na-2H]- 274.10742 166.6
[M]+ 253.13220 162.4
[M]- 253.13330 162.4
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