CID 497457

Oprea1_114240

Structural Information

Molecular Formula
C14H10N2O3S
SMILES
C1=CC=C2C(=C1)N=C(O2)SCC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H10N2O3S/c17-16(18)11-5-3-4-10(8-11)9-20-14-15-12-6-1-2-7-13(12)19-14/h1-8H,9H2
InChIKey
FXAMLHYMHAHNMV-UHFFFAOYSA-N
Compound name
2-[(3-nitrophenyl)methylsulfanyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

286.0412 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04848 160.5
[M+Na]+ 309.03042 169.7
[M-H]- 285.03392 168.5
[M+NH4]+ 304.07502 176.0
[M+K]+ 325.00436 162.1
[M+H-H2O]+ 269.03846 157.6
[M+HCOO]- 331.03940 181.0
[M+CH3COO]- 345.05505 191.7
[M+Na-2H]- 307.01587 167.9
[M]+ 286.04065 164.3
[M]- 286.04175 164.3
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.