CID 3052650

Brn 1399242

Structural Information

Molecular Formula
C19H21ClN2OS
SMILES
CC(C)(C)NC(=O)NC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C19H21ClN2OS/c1-19(2,3)22-18(23)21-15-10-12-6-4-5-7-16(12)24-17-9-8-13(20)11-14(15)17/h4-9,11,15H,10H2,1-3H3,(H2,21,22,23)
InChIKey
PABJFHPOILMZEG-UHFFFAOYSA-N
Compound name
1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.10632 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11360 183.6
[M+Na]+ 383.09554 193.9
[M+NH4]+ 378.14014 191.9
[M+K]+ 399.06948 185.6
[M-H]- 359.09904 187.3
[M+Na-2H]- 381.08099 188.7
[M]+ 360.10577 187.0
[M]- 360.10687 187.0
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.