CID 5469597

Nsc690618

Structural Information

Molecular Formula
C14H13N3OS2
SMILES
CN(CCC#N)C1=CC=C(C=C1)/C=C\2/C(=O)NC(=S)S2
InChI
InChI=1S/C14H13N3OS2/c1-17(8-2-7-15)11-5-3-10(4-6-11)9-12-13(18)16-14(19)20-12/h3-6,9H,2,8H2,1H3,(H,16,18,19)/b12-9-
InChIKey
GXPVEIYAGUQFEM-XFXZXTDPSA-N
Compound name
3-[N-methyl-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

303.05002 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.05730 177.7
[M+Na]+ 326.03924 187.6
[M-H]- 302.04274 182.5
[M+NH4]+ 321.08384 192.3
[M+K]+ 342.01318 181.1
[M+H-H2O]+ 286.04728 164.4
[M+HCOO]- 348.04822 185.6
[M+CH3COO]- 362.06387 212.5
[M+Na-2H]- 324.02469 174.0
[M]+ 303.04947 172.7
[M]- 303.05057 172.7
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.