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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.