CID 2733484

Capsazepine

Structural Information

Molecular Formula
C19H21ClN2O2S
SMILES
C1CC2=CC(=C(C=C2CN(C1)C(=S)NCCC3=CC=C(C=C3)Cl)O)O
InChI
InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25)
InChIKey
DRCMAZOSEIMCHM-UHFFFAOYSA-N
Compound name
N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1255
References

5492
Patents

376.10123 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.10851 185.8
[M+Na]+ 399.09045 191.1
[M-H]- 375.09395 189.8
[M+NH4]+ 394.13505 196.9
[M+K]+ 415.06439 189.1
[M+H-H2O]+ 359.09849 179.0
[M+HCOO]- 421.09943 192.3
[M+CH3COO]- 435.11508 193.5
[M+Na-2H]- 397.07590 185.3
[M]+ 376.10068 183.0
[M]- 376.10178 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe