CID 3000828

Akos024381890

Structural Information

Molecular Formula
C28H26N4S2
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=S)NC3=CC=CC=C3)C)NC(=S)NC4=CC=CC=C4
InChI
InChI=1S/C28H26N4S2/c1-19-17-21(13-15-25(19)31-27(33)29-23-9-5-3-6-10-23)22-14-16-26(20(2)18-22)32-28(34)30-24-11-7-4-8-12-24/h3-18H,1-2H3,(H2,29,31,33)(H2,30,32,34)
InChIKey
QHDTZALPLMQLME-UHFFFAOYSA-N
Compound name
1-[2-methyl-4-[3-methyl-4-(phenylcarbamothioylamino)phenyl]phenyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.15988 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.16716 210.7
[M+Na]+ 505.14910 214.7
[M-H]- 481.15260 221.3
[M+NH4]+ 500.19370 217.3
[M+K]+ 521.12304 204.2
[M+H-H2O]+ 465.15714 200.1
[M+HCOO]- 527.15808 224.4
[M+CH3COO]- 541.17373 217.1
[M+Na-2H]- 503.13455 212.2
[M]+ 482.15933 208.6
[M]- 482.16043 208.6
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.