CID 10472648

2-methyl-6-nitrobenzoic anhydride

Structural Information

Molecular Formula
C16H12N2O7
SMILES
CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)OC(=O)C2=C(C=CC=C2[N+](=O)[O-])C
InChI
InChI=1S/C16H12N2O7/c1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h3-8H,1-2H3
InChIKey
YEKPNMQQSPHKBP-UHFFFAOYSA-N
Compound name
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

1289
Patents

344.06445 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.07173 176.6
[M+Na]+ 367.05367 181.6
[M-H]- 343.05717 183.5
[M+NH4]+ 362.09827 187.2
[M+K]+ 383.02761 171.8
[M+H-H2O]+ 327.06171 177.1
[M+HCOO]- 389.06265 200.0
[M+CH3COO]- 403.07830 200.4
[M+Na-2H]- 365.03912 181.2
[M]+ 344.06390 176.1
[M]- 344.06500 176.1
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