CID 6447808

101018-63-7

Structural Information

Molecular Formula
C17H18Br2N2O3S2
SMILES
C1=CC(=CC=C1/C=C/2\C(=O)N(C(=S)S2)CCC(=O)O)N(CCBr)CCBr
InChI
InChI=1S/C17H18Br2N2O3S2/c18-6-9-20(10-7-19)13-3-1-12(2-4-13)11-14-16(24)21(17(25)26-14)8-5-15(22)23/h1-4,11H,5-10H2,(H,22,23)/b14-11+
InChIKey
UYXYREKNWAGXHS-SDNWHVSQSA-N
Compound name
3-[(5E)-5-[[4-[bis(2-bromoethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.91254 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.91982 165.4
[M+Na]+ 542.90176 174.9
[M-H]- 518.90526 172.9
[M+NH4]+ 537.94636 178.6
[M+K]+ 558.87570 156.4
[M+H-H2O]+ 502.90980 172.5
[M+HCOO]- 564.91074 171.0
[M+CH3COO]- 578.92639 232.8
[M+Na-2H]- 540.88721 165.6
[M]+ 519.91199 201.2
[M]- 519.91309 201.2
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.