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]+ 222.039696 141.3
[M+Na]+ 244.021638 151.1
[M-H]- 220.025144 146.7
[M+NH4]+ 239.066243 160.0
[M+K]+ 259.995578 145.9
[M+H-H2O]+ 204.029680 140.9
[M+HCOO]- 266.030621 166.0
[M+CH3COO]- 280.046271 179.7
[M+Na-2H]- 242.007086 149.5
[M]+ 221.03187142 144.2
[M]- 221.03296858 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

literature stripe

Patent stripe

patents stripe