CID 86668947

4-chloro-3-ethynylaniline hydrochloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
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

No literature data available for this compound.

Patent stripe

patents stripe