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

55
Patents

247.03032 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.03760 149.9
[M+Na]+ 270.01954 163.1
[M-H]- 246.02304 156.4
[M+NH4]+ 265.06414 169.8
[M+K]+ 285.99348 160.3
[M+H-H2O]+ 230.02758 144.9
[M+HCOO]- 292.02852 167.9
[M+CH3COO]- 306.04417 164.5
[M+Na-2H]- 268.00499 158.4
[M]+ 247.02977 157.6
[M]- 247.03087 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