CID 497458

2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzoxazole

Structural Information

Molecular Formula
C14H10N2O3S
SMILES
C1=CC=C(C(=C1)CSC2=NC3=CC=CC=C3O2)[N+](=O)[O-]
InChI
InChI=1S/C14H10N2O3S/c17-16(18)12-7-3-1-5-10(12)9-20-14-15-11-6-2-4-8-13(11)19-14/h1-8H,9H2
InChIKey
WRHRPRGUICELEZ-UHFFFAOYSA-N
Compound name
2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2
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

literature stripe

Patent stripe

patents stripe