CID 16790585

1170938-91-6

Structural Information

Molecular Formula

C₁₀H₁₄ClNO

SMILES

CC(C)COC1=C(C=C(C=C1)N)Cl

InChI

InChI=1S/C10H14ClNO/c1-7(2)6-13-10-4-3-8(12)5-9(10)11/h3-5,7H,6,12H2,1-2H3

InChIKey

TXBJPPNVNUGOMN-UHFFFAOYSA-N

Compound name

3-chloro-4-(2-methylpropoxy)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 199.07639 Da
Monoisotopic Mass: 3.7
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]+	200.08367	142.4
[M+Na]+	222.06561	151.0
[M-H]-	198.06911	145.8
[M+NH4]+	217.11021	162.6
[M+K]+	238.03955	147.4
[M+H-H2O]+	182.07365	137.6
[M+HCOO]-	244.07459	161.8
[M+CH3COO]-	258.09024	187.5
[M+Na-2H]-	220.05106	146.2
[M]+	199.07584	144.5
[M]-	199.07694	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe