CID 118987359

3-(but-3-yn-1-yl)-3-(2-iodoethyl)-3h-diazirine

Structural Information

Molecular Formula
C7H9IN2
SMILES
C#CCCC1(N=N1)CCI
InChI
InChI=1S/C7H9IN2/c1-2-3-4-7(5-6-8)9-10-7/h1H,3-6H2
InChIKey
XKVWLCIADFSFAP-UHFFFAOYSA-N
Compound name
3-but-3-ynyl-3-(2-iodoethyl)diazirine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

247.98105 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.98833 133.4
[M+Na]+ 270.97027 142.9
[M-H]- 246.97377 130.0
[M+NH4]+ 266.01487 145.2
[M+K]+ 286.94421 142.6
[M+H-H2O]+ 230.97831 120.7
[M+HCOO]- 292.97925 147.8
[M+CH3COO]- 306.99490 194.1
[M+Na-2H]- 268.95572 132.1
[M]+ 247.98050 132.1
[M]- 247.98160 132.1
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

patents stripe