CID 3013299

785836-68-2

Structural Information

Molecular Formula
C21H14ClN3O4
SMILES
C1=CC(=CC=C1CC2=NC3=C(O2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C21H14ClN3O4/c22-15-5-1-13(2-6-15)11-20-24-18-12-16(7-10-19(18)29-20)23-21(26)14-3-8-17(9-4-14)25(27)28/h1-10,12H,11H2,(H,23,26)
InChIKey
MPHZVMBAEKCRMU-UHFFFAOYSA-N
Compound name
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

407.0673 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.07458 195.3
[M+Na]+ 430.05652 202.5
[M-H]- 406.06002 205.6
[M+NH4]+ 425.10112 204.8
[M+K]+ 446.03046 193.3
[M+H-H2O]+ 390.06456 190.0
[M+HCOO]- 452.06550 214.5
[M+CH3COO]- 466.08115 217.2
[M+Na-2H]- 428.04197 201.2
[M]+ 407.06675 199.3
[M]- 407.06785 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.