CID 5226387

Dodecyl 4-nitrophenyl sulfone

Structural Information

Molecular Formula
C18H29NO4S
SMILES
CCCCCCCCCCCCS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C18H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-16-24(22,23)18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3
InChIKey
QJILSKRRMFTLOH-UHFFFAOYSA-N
Compound name
1-dodecylsulfonyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

355.18173 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.18901 187.8
[M+Na]+ 378.17095 191.3
[M-H]- 354.17445 190.1
[M+NH4]+ 373.21555 200.2
[M+K]+ 394.14489 182.4
[M+H-H2O]+ 338.17899 184.5
[M+HCOO]- 400.17993 204.3
[M+CH3COO]- 414.19558 207.2
[M+Na-2H]- 376.15640 189.9
[M]+ 355.18118 192.4
[M]- 355.18228 192.4
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