CID 45789477

12-(4-nitrophenoxy)dodecanoic acid

Structural Information

Molecular Formula
C18H27NO5
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H27NO5/c20-18(21)10-8-6-4-2-1-3-5-7-9-15-24-17-13-11-16(12-14-17)19(22)23/h11-14H,1-10,15H2,(H,20,21)
InChIKey
SVQZCSVOBTWEFB-UHFFFAOYSA-N
Compound name
12-(4-nitrophenoxy)dodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

62
Patents

337.18893 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.196206 184.6
[M+Na]+ 360.178148 187.0
[M-H]- 336.181654 185.2
[M+NH4]+ 355.222753 196.3
[M+K]+ 376.152088 179.7
[M+H-H2O]+ 320.186190 181.2
[M+HCOO]- 382.187131 205.5
[M+CH3COO]- 396.202781 204.1
[M+Na-2H]- 358.163596 186.6
[M]+ 337.18838142 187.8
[M]- 337.18947858 187.8
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