CID 25202828

2-methyl-1,5-dinitro-3-nitrosobenzene

Structural Information

Molecular Formula
C7H5N3O5
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N=O
InChI
InChI=1S/C7H5N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3H,1H3
InChIKey
CVKROUKPCDJVNY-UHFFFAOYSA-N
Compound name
2-methyl-1,5-dinitro-3-nitrosobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1
Patents

211.02292 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.03020 139.8
[M+Na]+ 234.01214 147.4
[M-H]- 210.01564 145.5
[M+NH4]+ 229.05674 156.8
[M+K]+ 249.98608 139.1
[M+H-H2O]+ 194.02018 142.3
[M+HCOO]- 256.02112 168.9
[M+CH3COO]- 270.03677 181.1
[M+Na-2H]- 231.99759 149.6
[M]+ 211.02237 139.0
[M]- 211.02347 139.0
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