CID 11309601

4-chloro-2-ethynylaniline

Structural Information

Molecular Formula
C8H6ClN
SMILES
C#CC1=C(C=CC(=C1)Cl)N
InChI
InChI=1S/C8H6ClN/c1-2-6-5-7(9)3-4-8(6)10/h1,3-5H,10H2
InChIKey
FJUDABNSMKYXGA-UHFFFAOYSA-N
Compound name
4-chloro-2-ethynylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

151.01888 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.02616 130.9
[M+Na]+ 174.00810 143.2
[M-H]- 150.01160 133.2
[M+NH4]+ 169.05270 150.6
[M+K]+ 189.98204 137.4
[M+H-H2O]+ 134.01614 120.9
[M+HCOO]- 196.01708 146.2
[M+CH3COO]- 210.03273 185.5
[M+Na-2H]- 171.99355 136.0
[M]+ 151.01833 125.4
[M]- 151.01943 125.4
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