CID 5054326

Cbdive_003112

Structural Information

Molecular Formula
C20H22Cl3N5OS
SMILES
CC(C)(C)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=C(C=C1)N=NC2=CC=CC=C2
InChI
InChI=1S/C20H22Cl3N5OS/c1-19(2,3)17(29)25-16(20(21,22)23)26-18(30)24-13-9-11-15(12-10-13)28-27-14-7-5-4-6-8-14/h4-12,16H,1-3H3,(H,25,29)(H2,24,26,30)
InChIKey
WNZMHEXONUZIBK-UHFFFAOYSA-N
Compound name
2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.06107 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.06835 213.8
[M+Na]+ 508.05029 217.1
[M-H]- 484.05379 220.7
[M+NH4]+ 503.09489 223.1
[M+K]+ 524.02423 211.0
[M+H-H2O]+ 468.05833 207.1
[M+HCOO]- 530.05927 218.9
[M+CH3COO]- 544.07492 244.2
[M+Na-2H]- 506.03574 215.4
[M]+ 485.06052 217.9
[M]- 485.06162 217.9
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.