CID 4394848

2-methyl-4,5-bis(4-nitrophenyl)oxazole

Structural Information

Molecular Formula
C16H11N3O5
SMILES
CC1=NC(=C(O1)C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H11N3O5/c1-10-17-15(11-2-6-13(7-3-11)18(20)21)16(24-10)12-4-8-14(9-5-12)19(22)23/h2-9H,1H3
InChIKey
QRCKKKSXAWAKBS-UHFFFAOYSA-N
Compound name
2-methyl-4,5-bis(4-nitrophenyl)-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

325.0699 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.07718 175.3
[M+Na]+ 348.05912 181.0
[M-H]- 324.06262 185.1
[M+NH4]+ 343.10372 185.7
[M+K]+ 364.03306 170.3
[M+H-H2O]+ 308.06716 174.7
[M+HCOO]- 370.06810 199.6
[M+CH3COO]- 384.08375 197.4
[M+Na-2H]- 346.04457 182.9
[M]+ 325.06935 173.9
[M]- 325.07045 173.9
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

patents stripe