CID 11708078

(5-cyano-1-methyl-1h-pyrrol-2-yl)boronic acid

Structural Information

Molecular Formula
C6H7BN2O2
SMILES
B(C1=CC=C(N1C)C#N)(O)O
InChI
InChI=1S/C6H7BN2O2/c1-9-5(4-8)2-3-6(9)7(10)11/h2-3,10-11H,1H3
InChIKey
CMPMUHFINOXALE-UHFFFAOYSA-N
Compound name
(5-cyano-1-methylpyrrol-2-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

150
Patents

150.06006 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.06734 129.3
[M+Na]+ 173.04928 139.7
[M-H]- 149.05278 129.3
[M+NH4]+ 168.09388 147.7
[M+K]+ 189.02322 137.6
[M+H-H2O]+ 133.05732 117.1
[M+HCOO]- 195.05826 147.0
[M+CH3COO]- 209.07391 183.9
[M+Na-2H]- 171.03473 132.6
[M]+ 150.05951 123.6
[M]- 150.06061 123.6
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