CID 3033995

870-03-1

Structural Information

Molecular Formula
C16H30Br2N2O2S2
SMILES
C(CCSCCBr)CC(=O)NCCNC(=O)CCCCSCCBr
InChI
InChI=1S/C16H30Br2N2O2S2/c17-7-13-23-11-3-1-5-15(21)19-9-10-20-16(22)6-2-4-12-24-14-8-18/h1-14H2,(H,19,21)(H,20,22)
InChIKey
PNUYXAYDWHIMEC-UHFFFAOYSA-N
Compound name
5-(2-bromoethylsulfanyl)-N-[2-[5-(2-bromoethylsulfanyl)pentanoylamino]ethyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.01154 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.01882 164.8
[M+Na]+ 527.00076 170.4
[M-H]- 503.00426 166.5
[M+NH4]+ 522.04536 177.1
[M+K]+ 542.97470 149.6
[M+H-H2O]+ 487.00880 168.5
[M+HCOO]- 549.00974 169.9
[M+CH3COO]- 563.02539 234.0
[M+Na-2H]- 524.98621 165.8
[M]+ 504.01099 201.7
[M]- 504.01209 201.7
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.