CID 198140

34375-78-5

Structural Information

Molecular Formula
C12H13N3O
SMILES
CC1=NN(C2=C1NCC3=CC=CC=C3O2)C
InChI
InChI=1S/C12H13N3O/c1-8-11-12(15(2)14-8)16-10-6-4-3-5-9(10)7-13-11/h3-6,13H,7H2,1-2H3
InChIKey
DBDCZVJYMNTHLP-UHFFFAOYSA-N
Compound name
1,3-dimethyl-4,5-dihydropyrazolo[5,4-b][1,4]benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

215.10587 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.113146 145.8
[M+Na]+ 238.095088 155.3
[M-H]- 214.098594 148.6
[M+NH4]+ 233.139693 161.9
[M+K]+ 254.069028 154.9
[M+H-H2O]+ 198.103130 138.0
[M+HCOO]- 260.104071 161.9
[M+CH3COO]- 274.119721 157.7
[M+Na-2H]- 236.080536 152.1
[M]+ 215.10532142 143.6
[M]- 215.10641858 143.6
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