CID 3005413

Nsc698456

Structural Information

Molecular Formula
C28H25N7O2S2
SMILES
C1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=CC=C2NC3=CC=CC=C3C(=O)NNC(=S)NC4=CC=CC=C4
InChI
InChI=1S/C28H25N7O2S2/c36-25(32-34-27(38)29-19-11-3-1-4-12-19)21-15-7-9-17-23(21)31-24-18-10-8-16-22(24)26(37)33-35-28(39)30-20-13-5-2-6-14-20/h1-18,31H,(H,32,36)(H,33,37)(H2,29,34,38)(H2,30,35,39)
InChIKey
VEWNGONVIQGYRF-UHFFFAOYSA-N
Compound name
1-phenyl-3-[[2-[2-[(phenylcarbamothioylamino)carbamoyl]anilino]benzoyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.1511 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.15838 217.3
[M+Na]+ 578.14032 216.3
[M-H]- 554.14382 226.4
[M+NH4]+ 573.18492 218.9
[M+K]+ 594.11426 208.4
[M+H-H2O]+ 538.14836 205.9
[M+HCOO]- 600.14930 232.3
[M+CH3COO]- 614.16495 221.0
[M+Na-2H]- 576.12577 223.2
[M]+ 555.15055 212.5
[M]- 555.15165 212.5
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.