CID 42449

3-nitro-2,6,7-trimethyl-2h-1-benzopyran

Structural Information

Molecular Formula
C12H13NO3
SMILES
CC1C(=CC2=C(O1)C=C(C(=C2)C)C)[N+](=O)[O-]
InChI
InChI=1S/C12H13NO3/c1-7-4-10-6-11(13(14)15)9(3)16-12(10)5-8(7)2/h4-6,9H,1-3H3
InChIKey
DRQBSLQRAKLDGC-UHFFFAOYSA-N
Compound name
2,6,7-trimethyl-3-nitro-2H-chromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.08954 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 145.6
[M+Na]+ 242.07876 154.4
[M-H]- 218.08226 151.5
[M+NH4]+ 237.12336 163.8
[M+K]+ 258.05270 149.1
[M+H-H2O]+ 202.08680 144.3
[M+HCOO]- 264.08774 168.0
[M+CH3COO]- 278.10339 186.3
[M+Na-2H]- 240.06421 153.6
[M]+ 219.08899 146.5
[M]- 219.09009 146.5
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.