CID 4547859

2-(methylsulfonyl)naphtho[1,2-d]oxazole

Structural Information

Molecular Formula
C12H9NO3S
SMILES
CS(=O)(=O)C1=NC2=C(O1)C=CC3=CC=CC=C32
InChI
InChI=1S/C12H9NO3S/c1-17(14,15)12-13-11-9-5-3-2-4-8(9)6-7-10(11)16-12/h2-7H,1H3
InChIKey
WHXBUQIDBNMZAX-UHFFFAOYSA-N
Compound name
2-methylsulfonylbenzo[e][1,3]benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

247.03032 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.037596 149.9
[M+Na]+ 270.019538 163.1
[M-H]- 246.023044 156.4
[M+NH4]+ 265.064143 169.8
[M+K]+ 285.993478 160.3
[M+H-H2O]+ 230.027580 144.9
[M+HCOO]- 292.028521 167.9
[M+CH3COO]- 306.044171 164.5
[M+Na-2H]- 268.004986 158.4
[M]+ 247.02977142 157.6
[M]- 247.03086858 157.6
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

patents stripe