CID 75176273

861588-35-4

Structural Information

Molecular Formula
C9H7NO6
SMILES
CC1=C(C(=CC2=C1OCO2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C9H7NO6/c1-4-7(9(11)12)5(10(13)14)2-6-8(4)16-3-15-6/h2H,3H2,1H3,(H,11,12)
InChIKey
IGWOTAUBCLTFJY-UHFFFAOYSA-N
Compound name
4-methyl-6-nitro-1,3-benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

225.02734 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03462 142.3
[M+Na]+ 248.01656 150.4
[M-H]- 224.02006 147.6
[M+NH4]+ 243.06116 159.2
[M+K]+ 263.99050 147.2
[M+H-H2O]+ 208.02460 142.2
[M+HCOO]- 270.02554 163.7
[M+CH3COO]- 284.04119 180.0
[M+Na-2H]- 246.00201 150.4
[M]+ 225.02679 144.0
[M]- 225.02789 144.0
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

patents stripe