CID 103050

2-chloro-3-dodecyl-1,4-naphthoquinone

Structural Information

Molecular Formula
C22H29ClO2
SMILES
CCCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2C1=O)Cl
InChI
InChI=1S/C22H29ClO2/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)22(25)18-15-13-12-14-17(18)21(19)24/h12-15H,2-11,16H2,1H3
InChIKey
ZPVLJVWYGVOTMG-UHFFFAOYSA-N
Compound name
2-chloro-3-dodecylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

360.1856 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.19288 189.0
[M+Na]+ 383.17482 196.2
[M-H]- 359.17832 192.2
[M+NH4]+ 378.21942 204.3
[M+K]+ 399.14876 188.6
[M+H-H2O]+ 343.18286 182.2
[M+HCOO]- 405.18380 203.8
[M+CH3COO]- 419.19945 218.8
[M+Na-2H]- 381.16027 189.1
[M]+ 360.18505 195.9
[M]- 360.18615 195.9
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