CID 16076062

4-[2-[4-[(2-pyridylmethylamino)methyl]phenyl]-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile

Structural Information

Molecular Formula
C31H25N5O2
SMILES
C1C2C3=CC=CC=C3OC(N2N=C1C4=CC=C(C=C4)CNCC5=CC=CC=N5)C(=O)C6=CC=C(C=C6)C#N
InChI
InChI=1S/C31H25N5O2/c32-18-21-8-14-24(15-9-21)30(37)31-36-28(26-6-1-2-7-29(26)38-31)17-27(35-36)23-12-10-22(11-13-23)19-33-20-25-5-3-4-16-34-25/h1-16,28,31,33H,17,19-20H2
InChIKey
WPGFYJJNJUJUTB-UHFFFAOYSA-N
Compound name
4-[2-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.20084 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.20812 222.6
[M+Na]+ 522.19006 230.4
[M-H]- 498.19356 228.0
[M+NH4]+ 517.23466 224.4
[M+K]+ 538.16400 218.1
[M+H-H2O]+ 482.19810 201.9
[M+HCOO]- 544.19904 232.0
[M+CH3COO]- 558.21469 226.3
[M+Na-2H]- 520.17551 221.9
[M]+ 499.20029 215.6
[M]- 499.20139 215.6
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

No patent data available for this compound.