CID 602665

6-nitro-1,3-benzodioxol-5-amine

Structural Information

Molecular Formula
C7H6N2O4
SMILES
C1OC2=C(O1)C=C(C(=C2)N)[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3,8H2
InChIKey
TXZJXBGDLONQGP-UHFFFAOYSA-N
Compound name
6-nitro-1,3-benzodioxol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

369
Patents

182.03276 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.040036 131.9
[M+Na]+ 205.021978 139.8
[M-H]- 181.025484 137.8
[M+NH4]+ 200.066583 150.6
[M+K]+ 220.995918 136.4
[M+H-H2O]+ 165.030020 131.2
[M+HCOO]- 227.030961 156.2
[M+CH3COO]- 241.046611 175.2
[M+Na-2H]- 203.007426 142.2
[M]+ 182.03221142 131.1
[M]- 182.03330858 131.1
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