CID 211030

Brn 0544179

Structural Information

Molecular Formula
C15H15N3O
SMILES
CC1=NN(C2=C1N(CC3=CC=CC=C3O2)CC#C)C
InChI
InChI=1S/C15H15N3O/c1-4-9-18-10-12-7-5-6-8-13(12)19-15-14(18)11(2)16-17(15)3/h1,5-8H,9-10H2,2-3H3
InChIKey
JPUQJRMLONBSTN-UHFFFAOYSA-N
Compound name
1,3-dimethyl-4-prop-2-ynyl-5H-pyrazolo[3,4-b][1,4]benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.1215 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.12878 152.4
[M+Na]+ 276.11072 164.0
[M-H]- 252.11422 153.5
[M+NH4]+ 271.15532 165.6
[M+K]+ 292.08466 160.4
[M+H-H2O]+ 236.11876 138.0
[M+HCOO]- 298.11970 163.7
[M+CH3COO]- 312.13535 162.2
[M+Na-2H]- 274.09617 155.8
[M]+ 253.12095 147.0
[M]- 253.12205 147.0
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.