CID 2758387

4,4'-methylenebis(phenyl isothiocyanate)

Structural Information

Molecular Formula
C15H10N2S2
SMILES
C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=S)N=C=S
InChI
InChI=1S/C15H10N2S2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2
InChIKey
MPNVWXWBSJKVDD-UHFFFAOYSA-N
Compound name
1-isothiocyanato-4-[(4-isothiocyanatophenyl)methyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

692
Patents

282.02853 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.03581 161.1
[M+Na]+ 305.01775 170.2
[M-H]- 281.02125 170.2
[M+NH4]+ 300.06235 178.4
[M+K]+ 320.99169 162.3
[M+H-H2O]+ 265.02579 152.9
[M+HCOO]- 327.02673 179.7
[M+CH3COO]- 341.04238 205.6
[M+Na-2H]- 303.00320 163.9
[M]+ 282.02798 163.4
[M]- 282.02908 163.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe