CID 233066

54186-68-4

Structural Information

Molecular Formula
C9H9NO4
SMILES
CC1(OC2=C(O1)C=C(C=C2)[N+](=O)[O-])C
InChI
InChI=1S/C9H9NO4/c1-9(2)13-7-4-3-6(10(11)12)5-8(7)14-9/h3-5H,1-2H3
InChIKey
XCEHELWIDYNWCU-UHFFFAOYSA-N
Compound name
2,2-dimethyl-5-nitro-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

195.05316 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.060436 136.5
[M+Na]+ 218.042378 145.6
[M-H]- 194.045884 143.1
[M+NH4]+ 213.086983 157.6
[M+K]+ 234.016318 142.5
[M+H-H2O]+ 178.050420 136.9
[M+HCOO]- 240.051361 159.9
[M+CH3COO]- 254.067011 176.7
[M+Na-2H]- 216.027826 147.6
[M]+ 195.05261142 138.6
[M]- 195.05370858 138.6
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