CID 9578841

Nsc630990

Structural Information

Molecular Formula
C20H21N5O2S3
SMILES
CSC(=S)N/N=C/C(=N/NC(=S)NC(CC1=CC=CC=C1)C(=O)O)/C2=CC=CC=C2
InChI
InChI=1S/C20H21N5O2S3/c1-30-20(29)25-21-13-17(15-10-6-3-7-11-15)23-24-19(28)22-16(18(26)27)12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,25,29)(H,26,27)(H2,22,24,28)/b21-13+,23-17-
InChIKey
SKQVLSIXNHWPRV-PVUAYVCHSA-N
Compound name
2-[[(E)-[(2E)-2-(methylsulfanylcarbothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.08572 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.09300 202.6
[M+Na]+ 482.07494 202.0
[M-H]- 458.07844 206.0
[M+NH4]+ 477.11954 209.1
[M+K]+ 498.04888 193.3
[M+H-H2O]+ 442.08298 192.4
[M+HCOO]- 504.08392 209.4
[M+CH3COO]- 518.09957 239.4
[M+Na-2H]- 480.06039 203.9
[M]+ 459.08517 199.7
[M]- 459.08627 199.7
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.