CID 3058254

74797-32-3

Structural Information

Molecular Formula
C29H24N2OS2
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C3S1)NC(=O)NC4C5=CC=CC=C5CSC6=CC=CC=C46
InChI
InChI=1S/C29H24N2OS2/c32-29(30-27-21-11-3-1-9-19(21)17-33-25-15-7-5-13-23(25)27)31-28-22-12-4-2-10-20(22)18-34-26-16-8-6-14-24(26)28/h1-16,27-28H,17-18H2,(H2,30,31,32)
InChIKey
JCNLVFDVRCTBMB-UHFFFAOYSA-N
Compound name
1,3-bis(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.133 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.14028 219.8
[M+Na]+ 503.12222 225.2
[M-H]- 479.12572 228.8
[M+NH4]+ 498.16682 229.5
[M+K]+ 519.09616 223.2
[M+H-H2O]+ 463.13026 217.6
[M+HCOO]- 525.13120 226.2
[M+CH3COO]- 539.14685 224.8
[M+Na-2H]- 501.10767 222.8
[M]+ 480.13245 215.5
[M]- 480.13355 215.5
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

patents stripe