CID 238770

1,2,3-trimethoxy-5-nitrobenzene

Structural Information

Molecular Formula
C9H11NO5
SMILES
COC1=CC(=CC(=C1OC)OC)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3
InChIKey
HZXMMBPRQGKMSW-UHFFFAOYSA-N
Compound name
1,2,3-trimethoxy-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

213.06372 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.07100 141.6
[M+Na]+ 236.05294 150.2
[M-H]- 212.05644 146.1
[M+NH4]+ 231.09754 160.0
[M+K]+ 252.02688 146.2
[M+H-H2O]+ 196.06098 140.2
[M+HCOO]- 258.06192 167.9
[M+CH3COO]- 272.07757 182.3
[M+Na-2H]- 234.03839 148.9
[M]+ 213.06317 145.8
[M]- 213.06427 145.8
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