CID 77611790

1-cyano-2-methylcyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C6H7NO2
SMILES
CC1CC1(C#N)C(=O)O
InChI
InChI=1S/C6H7NO2/c1-4-2-6(4,3-7)5(8)9/h4H,2H2,1H3,(H,8,9)
InChIKey
UPXVFPBFTSFMOJ-UHFFFAOYSA-N
Compound name
1-cyano-2-methylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

125.047676 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.05495 121.7
[M+Na]+ 148.03689 138.0
[M-H]- 124.04040 127.9
[M+NH4]+ 143.08150 140.6
[M+K]+ 164.01083 133.4
[M+H-H2O]+ 108.04494 114.5
[M+HCOO]- 170.04588 142.4
[M+CH3COO]- 184.06153 185.5
[M+Na-2H]- 146.02234 129.8
[M]+ 125.04713 121.6
[M]- 125.04822 121.6
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