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

2
Patents

355.18173 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.189006 187.8
[M+Na]+ 378.170948 191.3
[M-H]- 354.174454 190.1
[M+NH4]+ 373.215553 200.2
[M+K]+ 394.144888 182.4
[M+H-H2O]+ 338.178990 184.5
[M+HCOO]- 400.179931 204.3
[M+CH3COO]- 414.195581 207.2
[M+Na-2H]- 376.156396 189.9
[M]+ 355.18118142 192.4
[M]- 355.18227858 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