CID 45046

63887-33-2

Structural Information

Molecular Formula
C10H8Cl2N2O
SMILES
C#CCNC(=O)C1=CC(=C(C(=C1)Cl)N)Cl
InChI
InChI=1S/C10H8Cl2N2O/c1-2-3-14-10(15)6-4-7(11)9(13)8(12)5-6/h1,4-5H,3,13H2,(H,14,15)
InChIKey
BGIMIQVIRVHWFQ-UHFFFAOYSA-N
Compound name
4-amino-3,5-dichloro-N-prop-2-ynylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.00137 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.00865 153.7
[M+Na]+ 264.99059 165.5
[M-H]- 240.99409 155.3
[M+NH4]+ 260.03519 170.2
[M+K]+ 280.96453 158.4
[M+H-H2O]+ 224.99863 144.0
[M+HCOO]- 286.99957 164.2
[M+CH3COO]- 301.01522 201.7
[M+Na-2H]- 262.97604 155.1
[M]+ 242.00082 149.5
[M]- 242.00192 149.5
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

No patent data available for this compound.