CID 13300180

2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene

Structural Information

Molecular Formula
C10H12ClNO4
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])OCCCCl
InChI
InChI=1S/C10H12ClNO4/c1-15-9-4-3-8(12(13)14)7-10(9)16-6-2-5-11/h3-4,7H,2,5-6H2,1H3
InChIKey
JHFBALWBVABSLF-UHFFFAOYSA-N
Compound name
2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

245.04549 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.05277 151.2
[M+Na]+ 268.03471 159.1
[M-H]- 244.03821 154.8
[M+NH4]+ 263.07931 168.8
[M+K]+ 284.00865 152.5
[M+H-H2O]+ 228.04275 150.6
[M+HCOO]- 290.04369 172.4
[M+CH3COO]- 304.05934 185.9
[M+Na-2H]- 266.02016 157.7
[M]+ 245.04494 155.9
[M]- 245.04604 155.9
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