CID 69864

4-chloro-n-isopropylaniline

Structural Information

Molecular Formula
C9H12ClN
SMILES
CC(C)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C9H12ClN/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
InChIKey
WQCJXUGBPQKJLI-UHFFFAOYSA-N
Compound name
4-chloro-N-propan-2-ylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

206
Patents

169.06583 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.073106 134.5
[M+Na]+ 192.055048 142.6
[M-H]- 168.058554 138.2
[M+NH4]+ 187.099653 155.8
[M+K]+ 208.028988 139.0
[M+H-H2O]+ 152.063090 129.8
[M+HCOO]- 214.064031 154.5
[M+CH3COO]- 228.079681 182.0
[M+Na-2H]- 190.040496 140.6
[M]+ 169.06528142 135.4
[M]- 169.06637858 135.4
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