CID 3085646

4-tert-butyl-5-methoxy-2-nitrotoluene

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CC1=CC(=C(C=C1[N+](=O)[O-])C(C)(C)C)OC

InChI

InChI=1S/C12H17NO3/c1-8-6-11(16-5)9(12(2,3)4)7-10(8)13(14)15/h6-7H,1-5H3

InChIKey

XZZSGPYXQXQYNL-UHFFFAOYSA-N

Compound name

1-tert-butyl-2-methoxy-4-methyl-5-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 223.12085 Da
Monoisotopic Mass: 3.8
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]+	224.128126	148.7
[M+Na]+	246.110068	157.1
[M-H]-	222.113574	153.3
[M+NH4]+	241.154673	167.3
[M+K]+	262.084008	151.8
[M+H-H2O]+	206.118110	148.2
[M+HCOO]-	268.119051	172.3
[M+CH3COO]-	282.134701	186.8
[M+Na-2H]-	244.095516	155.5
[M]+	223.12030142	150.7
[M]-	223.12139858	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe