CID 5469596

Nsc690617

Structural Information

Molecular Formula
C16H13BrN4OS2
SMILES
C1=CC(=C(C=C1/C=C\2/C(=O)NC(=S)S2)Br)N(CCC#N)CCC#N
InChI
InChI=1S/C16H13BrN4OS2/c17-12-9-11(10-14-15(22)20-16(23)24-14)3-4-13(12)21(7-1-5-18)8-2-6-19/h3-4,9-10H,1-2,7-8H2,(H,20,22,23)/b14-10-
InChIKey
HTMBEOWUVUPUSS-UVTDQMKNSA-N
Compound name
3-[2-bromo-N-(2-cyanoethyl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.9714 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.97868 184.8
[M+Na]+ 442.96062 197.3
[M-H]- 418.96412 189.4
[M+NH4]+ 438.00522 195.2
[M+K]+ 458.93456 185.5
[M+H-H2O]+ 402.96866 173.3
[M+HCOO]- 464.96960 190.5
[M+CH3COO]- 478.98525 237.4
[M+Na-2H]- 440.94607 182.0
[M]+ 419.97085 189.5
[M]- 419.97195 189.5
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.