CID 37774

Bismip sulfide

Structural Information

Molecular Formula
C22H28N2O4S
SMILES
CC(C)C1=CC(=CC=C1)OC(=O)NCSCNC(=O)OC2=CC=CC(=C2)C(C)C
InChI
InChI=1S/C22H28N2O4S/c1-15(2)17-7-5-9-19(11-17)27-21(25)23-13-29-14-24-22(26)28-20-10-6-8-18(12-20)16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,23,25)(H,24,26)
InChIKey
BPJIOAVCTUZJKK-UHFFFAOYSA-N
Compound name
(3-propan-2-ylphenyl) N-[[(3-propan-2-ylphenoxy)carbonylamino]methylsulfanylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.17697 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18425 202.1
[M+Na]+ 439.16619 204.1
[M-H]- 415.16969 207.6
[M+NH4]+ 434.21079 211.8
[M+K]+ 455.14013 201.0
[M+H-H2O]+ 399.17423 192.6
[M+HCOO]- 461.17517 217.6
[M+CH3COO]- 475.19082 229.2
[M+Na-2H]- 437.15164 199.0
[M]+ 416.17642 206.9
[M]- 416.17752 206.9
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.