CID 18475310

2-cyano-2-cyclopropylacetic acid

Structural Information

Molecular Formula
C6H7NO2
SMILES
C1CC1C(C#N)C(=O)O
InChI
InChI=1S/C6H7NO2/c7-3-5(6(8)9)4-1-2-4/h4-5H,1-2H2,(H,8,9)
InChIKey
KWQUZOFZLMKCNC-UHFFFAOYSA-N
Compound name
2-cyano-2-cyclopropylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

125.047676 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.05495 121.8
[M+Na]+ 148.03689 136.2
[M-H]- 124.04040 127.1
[M+NH4]+ 143.08150 138.5
[M+K]+ 164.01083 131.6
[M+H-H2O]+ 108.04494 113.0
[M+HCOO]- 170.04588 141.8
[M+CH3COO]- 184.06153 185.6
[M+Na-2H]- 146.02234 128.3
[M]+ 125.04713 120.3
[M]- 125.04822 120.3
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