CID 112347

Einecs 274-221-8

Structural Information

Molecular Formula
C17H20N6O2S2
SMILES
CCN(CCC#N)C1=CC=C(C=C1)N=NC2=NC(=NS2)SCCC(=O)OC
InChI
InChI=1S/C17H20N6O2S2/c1-3-23(11-4-10-18)14-7-5-13(6-8-14)20-21-16-19-17(22-27-16)26-12-9-15(24)25-2/h5-8H,3-4,9,11-12H2,1-2H3
InChIKey
GGYJFRFXNKBWKW-UHFFFAOYSA-N
Compound name
methyl 3-[[5-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-1,2,4-thiadiazol-3-yl]sulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

404.10892 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11620 197.1
[M+Na]+ 427.09814 204.6
[M-H]- 403.10164 203.1
[M+NH4]+ 422.14274 207.3
[M+K]+ 443.07208 201.3
[M+H-H2O]+ 387.10618 180.2
[M+HCOO]- 449.10712 209.8
[M+CH3COO]- 463.12277 238.8
[M+Na-2H]- 425.08359 196.3
[M]+ 404.10837 199.5
[M]- 404.10947 199.5
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.