CID 309716

1,3-dichloro-2-methoxy-5-nitrobenzene

Structural Information

Molecular Formula
C7H5Cl2NO3
SMILES
COC1=C(C=C(C=C1Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H5Cl2NO3/c1-13-7-5(8)2-4(10(11)12)3-6(7)9/h2-3H,1H3
InChIKey
GJYVJKPFYCKNEC-UHFFFAOYSA-N
Compound name
1,3-dichloro-2-methoxy-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

53
Patents

220.96465 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.971926 140.0
[M+Na]+ 243.953868 150.2
[M-H]- 219.957374 143.4
[M+NH4]+ 238.998473 159.2
[M+K]+ 259.927808 142.7
[M+H-H2O]+ 203.961910 141.4
[M+HCOO]- 265.962851 156.7
[M+CH3COO]- 279.978501 180.8
[M+Na-2H]- 241.939316 146.4
[M]+ 220.96410142 143.7
[M]- 220.96519858 143.7
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