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

388
Patents

268.03064 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.037916 157.7
[M+Na]+ 291.019858 166.7
[M-H]- 267.023364 167.6
[M+NH4]+ 286.064463 175.3
[M+K]+ 306.993798 162.0
[M+H-H2O]+ 251.027900 149.3
[M+HCOO]- 313.028841 183.1
[M+CH3COO]- 327.044491 202.4
[M+Na-2H]- 289.005306 163.1
[M]+ 268.03009142 161.8
[M]- 268.03118858 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