CID 167721715

4-iodo-3-methyl-1h-pyrrole-2-carbonitrile

Structural Information

Molecular Formula
C6H5IN2
SMILES
CC1=C(NC=C1I)C#N
InChI
InChI=1S/C6H5IN2/c1-4-5(7)3-9-6(4)2-8/h3,9H,1H3
InChIKey
NXJWCQUKRSCKPQ-UHFFFAOYSA-N
Compound name
4-iodo-3-methyl-1H-pyrrole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.94975 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.95703 131.0
[M+Na]+ 254.93897 135.9
[M-H]- 230.94247 126.2
[M+NH4]+ 249.98357 146.6
[M+K]+ 270.91291 138.1
[M+H-H2O]+ 214.94701 116.1
[M+HCOO]- 276.94795 146.1
[M+CH3COO]- 290.96360 190.2
[M+Na-2H]- 252.92442 125.1
[M]+ 231.94920 123.1
[M]- 231.95030 123.1
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.