CID 167716147

Tert-butyl 2-(2-cyano-4-iodo-3-methyl-1h-pyrrol-1-yl)acetate

Structural Information

Molecular Formula
C12H15IN2O2
SMILES
CC1=C(N(C=C1I)CC(=O)OC(C)(C)C)C#N
InChI
InChI=1S/C12H15IN2O2/c1-8-9(13)6-15(10(8)5-14)7-11(16)17-12(2,3)4/h6H,7H2,1-4H3
InChIKey
DFHUSAKSMHDPLE-UHFFFAOYSA-N
Compound name
tert-butyl 2-(2-cyano-4-iodo-3-methylpyrrol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.01782 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.02510 163.7
[M+Na]+ 369.00704 167.6
[M-H]- 345.01054 160.0
[M+NH4]+ 364.05164 176.1
[M+K]+ 384.98098 170.7
[M+H-H2O]+ 329.01508 148.3
[M+HCOO]- 391.01602 176.6
[M+CH3COO]- 405.03167 211.2
[M+Na-2H]- 366.99249 154.3
[M]+ 346.01727 160.1
[M]- 346.01837 160.1
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

No patent data available for this compound.