CID 9588023

Brn 1601561

Structural Information

Molecular Formula
C17H15Cl2N3OS
SMILES
C/C(=N/NC(=O)N)/C1=CC2=C(C=C1)SC3=C(C2CCl)C=C(C=C3)Cl
InChI
InChI=1S/C17H15Cl2N3OS/c1-9(21-22-17(20)23)10-2-4-15-12(6-10)14(8-18)13-7-11(19)3-5-16(13)24-15/h2-7,14H,8H2,1H3,(H3,20,22,23)/b21-9-
InChIKey
OKVAZDQDQXGYIS-NKVSQWTQSA-N
Compound name
[(Z)-1-[7-chloro-9-(chloromethyl)-9H-thioxanthen-2-yl]ethylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.03128 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.03856 181.1
[M+Na]+ 402.02050 189.2
[M-H]- 378.02400 186.3
[M+NH4]+ 397.06510 196.9
[M+K]+ 417.99444 182.2
[M+H-H2O]+ 362.02854 176.2
[M+HCOO]- 424.02948 189.0
[M+CH3COO]- 438.04513 190.8
[M+Na-2H]- 400.00595 183.4
[M]+ 379.03073 185.2
[M]- 379.03183 185.2
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.