CID 361680

Nsc624898

Structural Information

Molecular Formula
C10H7NO5
SMILES
CC1=C(OC2=C1C=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C10H7NO5/c1-5-7-4-6(11(14)15)2-3-8(7)16-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
BFOGZBLYCKTATH-UHFFFAOYSA-N
Compound name
3-methyl-5-nitro-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

221.03242 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03970 141.3
[M+Na]+ 244.02164 151.1
[M-H]- 220.02514 146.7
[M+NH4]+ 239.06624 160.0
[M+K]+ 259.99558 145.9
[M+H-H2O]+ 204.02968 140.9
[M+HCOO]- 266.03062 166.0
[M+CH3COO]- 280.04627 179.7
[M+Na-2H]- 242.00709 149.5
[M]+ 221.03187 144.2
[M]- 221.03297 144.2
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

No patent data available for this compound.