CID 514856

78940-69-9

Structural Information

Molecular Formula
C14H10N2O5S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C14H10N2O5S/c1-22(19,20)13-5-3-12(4-6-13)21-14-7-2-11(16(17)18)8-10(14)9-15/h2-8H,1H3
InChIKey
QECMNWRMFRQXCB-UHFFFAOYSA-N
Compound name
2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

318.03104 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.03832 183.2
[M+Na]+ 341.02026 192.8
[M-H]- 317.02376 189.5
[M+NH4]+ 336.06486 195.3
[M+K]+ 356.99420 184.8
[M+H-H2O]+ 301.02830 173.2
[M+HCOO]- 363.02924 198.7
[M+CH3COO]- 377.04489 207.2
[M+Na-2H]- 339.00571 187.2
[M]+ 318.03049 180.1
[M]- 318.03159 180.1
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