CID 3000569

Akos003552589

Structural Information

Molecular Formula
C18H18N4O2S
SMILES
C=CCNC(=S)NNC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H18N4O2S/c1-2-12-19-18(25)22-21-17(24)14-8-10-15(11-9-14)20-16(23)13-6-4-3-5-7-13/h2-11H,1,12H2,(H,20,23)(H,21,24)(H2,19,22,25)
InChIKey
ICJUQLMLCGNDGZ-UHFFFAOYSA-N
Compound name
N-[4-[(prop-2-enylcarbamothioylamino)carbamoyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.11505 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.12233 182.9
[M+Na]+ 377.10427 185.6
[M-H]- 353.10777 188.6
[M+NH4]+ 372.14887 194.3
[M+K]+ 393.07821 180.0
[M+H-H2O]+ 337.11231 173.6
[M+HCOO]- 399.11325 202.6
[M+CH3COO]- 413.12890 219.5
[M+Na-2H]- 375.08972 184.5
[M]+ 354.11450 180.8
[M]- 354.11560 180.8
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

No patent data available for this compound.