CID 42463

2,2-dimethyl-3-nitro-2h-1-benzopyran

Structural Information

Molecular Formula
C11H11NO3
SMILES
CC1(C(=CC2=CC=CC=C2O1)[N+](=O)[O-])C
InChI
InChI=1S/C11H11NO3/c1-11(2)10(12(13)14)7-8-5-3-4-6-9(8)15-11/h3-7H,1-2H3
InChIKey
DCZZXWWSCKHUHN-UHFFFAOYSA-N
Compound name
2,2-dimethyl-3-nitrochromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

205.0739 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08118 140.5
[M+Na]+ 228.06312 148.9
[M-H]- 204.06662 146.3
[M+NH4]+ 223.10772 160.7
[M+K]+ 244.03706 144.1
[M+H-H2O]+ 188.07116 139.6
[M+HCOO]- 250.07210 163.3
[M+CH3COO]- 264.08775 180.4
[M+Na-2H]- 226.04857 151.6
[M]+ 205.07335 140.7
[M]- 205.07445 140.7
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