CID 519111

15341-08-9

Structural Information

Molecular Formula
C8H7NO5
SMILES
C1OC2=C(O1)C=C(C(=C2)CO)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2
InChIKey
XSKQKDTZQNFCCB-UHFFFAOYSA-N
Compound name
(6-nitro-1,3-benzodioxol-5-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

197.03242 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03970 135.8
[M+Na]+ 220.02164 143.7
[M-H]- 196.02514 140.8
[M+NH4]+ 215.06624 153.8
[M+K]+ 235.99558 140.2
[M+H-H2O]+ 180.02968 135.6
[M+HCOO]- 242.03062 158.2
[M+CH3COO]- 256.04627 173.6
[M+Na-2H]- 218.00709 145.9
[M]+ 197.03187 136.7
[M]- 197.03297 136.7
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