CID 24847216

Brn 4456828

Structural Information

Molecular Formula
C12H13N3O
SMILES
CCCC1=NN=C2N1C3=CC=CC=C3OC2
InChI
InChI=1S/C12H13N3O/c1-2-5-11-13-14-12-8-16-10-7-4-3-6-9(10)15(11)12/h3-4,6-7H,2,5,8H2,1H3
InChIKey
POZFEPOYEJWVIS-UHFFFAOYSA-N
Compound name
1-propyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.10587 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.11315 147.2
[M+Na]+ 238.09509 157.2
[M-H]- 214.09859 149.2
[M+NH4]+ 233.13969 164.5
[M+K]+ 254.06903 154.2
[M+H-H2O]+ 198.10313 138.7
[M+HCOO]- 260.10407 165.1
[M+CH3COO]- 274.11972 159.7
[M+Na-2H]- 236.08054 154.9
[M]+ 215.10532 149.3
[M]- 215.10642 149.3
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

No patent data available for this compound.