CID 4116636

Dodecyl 4-methyl-4-nitrohexanoate

Structural Information

Molecular Formula
C19H37NO4
SMILES
CCCCCCCCCCCCOC(=O)CCC(C)(CC)[N+](=O)[O-]
InChI
InChI=1S/C19H37NO4/c1-4-6-7-8-9-10-11-12-13-14-17-24-18(21)15-16-19(3,5-2)20(22)23/h4-17H2,1-3H3
InChIKey
XDJAWIDWUMLDHF-UHFFFAOYSA-N
Compound name
dodecyl 4-methyl-4-nitrohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.27225 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.27953 200.4
[M+Na]+ 366.26147 207.5
[M-H]- 342.26497 194.3
[M+NH4]+ 361.30607 204.1
[M+K]+ 382.23541 204.9
[M+H-H2O]+ 326.26951 192.4
[M+HCOO]- 388.27045 214.5
[M+CH3COO]- 402.28610 210.8
[M+Na-2H]- 364.24692 195.5
[M]+ 343.27170 199.9
[M]- 343.27280 199.9
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

No patent data available for this compound.