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

13
Patents

195.05316 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 136.5
[M+Na]+ 218.04238 145.6
[M-H]- 194.04588 143.1
[M+NH4]+ 213.08698 157.6
[M+K]+ 234.01632 142.5
[M+H-H2O]+ 178.05042 136.9
[M+HCOO]- 240.05136 159.9
[M+CH3COO]- 254.06701 176.7
[M+Na-2H]- 216.02783 147.6
[M]+ 195.05261 138.6
[M]- 195.05371 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