CID 62273

2,4'-diisocyanatodiphenyl sulfide

Structural Information

Molecular Formula
C14H8N2O2S
SMILES
C1=CC=C(C(=C1)N=C=O)SC2=CC=C(C=C2)N=C=O
InChI
InChI=1S/C14H8N2O2S/c17-9-15-11-5-7-12(8-6-11)19-14-4-2-1-3-13(14)16-10-18/h1-8H
InChIKey
QEROATAKCLNWHV-UHFFFAOYSA-N
Compound name
1-isocyanato-2-(4-isocyanatophenyl)sulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

385
Patents

268.03064 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.03792 157.7
[M+Na]+ 291.01986 166.7
[M-H]- 267.02336 167.6
[M+NH4]+ 286.06446 175.3
[M+K]+ 306.99380 162.0
[M+H-H2O]+ 251.02790 149.3
[M+HCOO]- 313.02884 183.1
[M+CH3COO]- 327.04449 202.4
[M+Na-2H]- 289.00531 163.1
[M]+ 268.03009 161.8
[M]- 268.03119 161.8
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