CID 1552021

22071-00-7

Structural Information

Molecular Formula
C7H7Cl3N2O2
SMILES
CCOC(=O)/C(=C(/C(Cl)(Cl)Cl)\N)/C#N
InChI
InChI=1S/C7H7Cl3N2O2/c1-2-14-6(13)4(3-11)5(12)7(8,9)10/h2,12H2,1H3/b5-4-
InChIKey
KYTOUGMOZGVXTJ-PLNGDYQASA-N
Compound name
ethyl (Z)-3-amino-4,4,4-trichloro-2-cyanobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

255.9573 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.96458 154.5
[M+Na]+ 278.94652 164.1
[M-H]- 254.95002 154.1
[M+NH4]+ 273.99112 170.6
[M+K]+ 294.92046 159.6
[M+H-H2O]+ 238.95456 146.6
[M+HCOO]- 300.95550 158.8
[M+CH3COO]- 314.97115 203.3
[M+Na-2H]- 276.93197 155.1
[M]+ 255.95675 151.2
[M]- 255.95785 151.2
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