CID 11126454

5-chloro-2-ethynylaniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

151.01888 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.026156 130.9
[M+Na]+ 174.008098 143.2
[M-H]- 150.011604 133.2
[M+NH4]+ 169.052703 150.6
[M+K]+ 189.982038 137.4
[M+H-H2O]+ 134.016140 120.9
[M+HCOO]- 196.017081 146.2
[M+CH3COO]- 210.032731 185.5
[M+Na-2H]- 171.993546 136.0
[M]+ 151.01833142 125.4
[M]- 151.01942858 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

No literature data available for this compound.

Patent stripe

patents stripe