CID 487780

58335-58-3

Structural Information

Molecular Formula
C9H7NO4
SMILES
CC1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O1
InChI
InChI=1S/C9H7NO4/c1-5-7-3-2-6(10(12)13)4-8(7)9(11)14-5/h2-5H,1H3
InChIKey
DJBQBNLHDSCAJI-UHFFFAOYSA-N
Compound name
3-methyl-6-nitro-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

193.0375 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04478 135.9
[M+Na]+ 216.02672 145.1
[M-H]- 192.03022 142.0
[M+NH4]+ 211.07132 156.5
[M+K]+ 232.00066 140.4
[M+H-H2O]+ 176.03476 135.7
[M+HCOO]- 238.03570 160.4
[M+CH3COO]- 252.05135 177.0
[M+Na-2H]- 214.01217 144.2
[M]+ 193.03695 136.6
[M]- 193.03805 136.6
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