CID 491950

Schembl6709060

Structural Information

Molecular Formula
C20H15ClN2O3
SMILES
C1=CC2=C3C(=C1)C(=O)C(=CN3C(=C2)CO)C(=O)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H15ClN2O3/c21-14-6-4-12(5-7-14)9-22-20(26)17-10-23-15(11-24)8-13-2-1-3-16(18(13)23)19(17)25/h1-8,10,24H,9,11H2,(H,22,26)
InChIKey
JUQQCYHOMFBQHH-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

366.07712 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.08440 184.0
[M+Na]+ 389.06634 195.3
[M-H]- 365.06984 190.4
[M+NH4]+ 384.11094 199.4
[M+K]+ 405.04028 187.8
[M+H-H2O]+ 349.07438 176.3
[M+HCOO]- 411.07532 201.4
[M+CH3COO]- 425.09097 195.3
[M+Na-2H]- 387.05179 188.4
[M]+ 366.07657 191.2
[M]- 366.07767 191.2
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.