CID 13257235

Tert-butyl 2-chloro-2-cyanoacetate

Structural Information

Molecular Formula
C7H10ClNO2
SMILES
CC(C)(C)OC(=O)C(C#N)Cl
InChI
InChI=1S/C7H10ClNO2/c1-7(2,3)11-6(10)5(8)4-9/h5H,1-3H3
InChIKey
ZDLQYYNXTWSHJU-UHFFFAOYSA-N
Compound name
tert-butyl 2-chloro-2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

175.04001 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.04729 136.2
[M+Na]+ 198.02923 146.1
[M-H]- 174.03273 137.6
[M+NH4]+ 193.07383 155.6
[M+K]+ 214.00317 144.8
[M+H-H2O]+ 158.03727 126.7
[M+HCOO]- 220.03821 150.0
[M+CH3COO]- 234.05386 191.4
[M+Na-2H]- 196.01468 140.6
[M]+ 175.03946 134.8
[M]- 175.04056 134.8
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