CID 41444

55406-56-9

Structural Information

Molecular Formula
C14H18I2N2O4
SMILES
C(CCCNC(=O)OCC#CI)CCNC(=O)OCC#CI
InChI
InChI=1S/C14H18I2N2O4/c15-7-5-11-21-13(19)17-9-3-1-2-4-10-18-14(20)22-12-6-8-16/h1-4,9-12H2,(H,17,19)(H,18,20)
InChIKey
QVKFOIYWSPUKGG-UHFFFAOYSA-N
Compound name
3-iodoprop-2-ynyl N-[6-(3-iodoprop-2-ynoxycarbonylamino)hexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.9356 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.94288 184.1
[M+Na]+ 554.92482 180.5
[M-H]- 530.92832 176.9
[M+NH4]+ 549.96942 186.6
[M+K]+ 570.89876 185.8
[M+H-H2O]+ 514.93286 167.6
[M+HCOO]- 576.93380 186.6
[M+CH3COO]- 590.94945 235.7
[M+Na-2H]- 552.91027 170.9
[M]+ 531.93505 176.3
[M]- 531.93615 176.3
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.