CID 24836321

88797-50-6

Structural Information

Molecular Formula
C22H22N4O2S2
SMILES
CCN(CC)C(=S)SCC1=NC2=CC=CC=C2N1CN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C22H22N4O2S2/c1-3-24(4-2)22(29)30-13-19-23-17-11-7-8-12-18(17)25(19)14-26-20(27)15-9-5-6-10-16(15)21(26)28/h5-12H,3-4,13-14H2,1-2H3
InChIKey
XQMMDJXRBIKFOM-UHFFFAOYSA-N
Compound name
[1-[(1,3-dioxoisoindol-2-yl)methyl]benzimidazol-2-yl]methyl N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.1184 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.12568 204.7
[M+Na]+ 461.10762 215.3
[M-H]- 437.11112 211.6
[M+NH4]+ 456.15222 218.0
[M+K]+ 477.08156 208.8
[M+H-H2O]+ 421.11566 198.1
[M+HCOO]- 483.11660 215.2
[M+CH3COO]- 497.13225 214.2
[M+Na-2H]- 459.09307 201.4
[M]+ 438.11785 213.9
[M]- 438.11895 213.9
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.