CID 631686

4,4'-methylenebis(2-chlorophenyl)diisothiocyanate

Structural Information

Molecular Formula
C15H8Cl2N2S2
SMILES
C1=CC(=C(C=C1CC2=CC(=C(C=C2)N=C=S)Cl)Cl)N=C=S
InChI
InChI=1S/C15H8Cl2N2S2/c16-12-6-10(1-3-14(12)18-8-20)5-11-2-4-15(19-9-21)13(17)7-11/h1-4,6-7H,5H2
InChIKey
GDOSNEJTWBTBOC-UHFFFAOYSA-N
Compound name
2-chloro-4-[(3-chloro-4-isothiocyanatophenyl)methyl]-1-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

349.9506 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.95788 175.2
[M+Na]+ 372.93982 186.2
[M-H]- 348.94332 184.3
[M+NH4]+ 367.98442 191.6
[M+K]+ 388.91376 176.3
[M+H-H2O]+ 332.94786 169.3
[M+HCOO]- 394.94880 184.1
[M+CH3COO]- 408.96445 215.4
[M+Na-2H]- 370.92527 175.4
[M]+ 349.95005 181.2
[M]- 349.95115 181.2
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

patents stripe