CID 309716

17742-69-7

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
1
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]+ 221.97193 140.0
[M+Na]+ 243.95387 150.2
[M-H]- 219.95737 143.4
[M+NH4]+ 238.99847 159.2
[M+K]+ 259.92781 142.7
[M+H-H2O]+ 203.96191 141.4
[M+HCOO]- 265.96285 156.7
[M+CH3COO]- 279.97850 180.8
[M+Na-2H]- 241.93932 146.4
[M]+ 220.96410 143.7
[M]- 220.96520 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.