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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	206.081176	140.5
[M+Na]+	228.063118	148.9
[M-H]-	204.066624	146.3
[M+NH4]+	223.107723	160.7
[M+K]+	244.037058	144.1
[M+H-H2O]+	188.071160	139.6
[M+HCOO]-	250.072101	163.3
[M+CH3COO]-	264.087751	180.4
[M+Na-2H]-	226.048566	151.6
[M]+	205.07335142	140.7
[M]-	205.07444858	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe