CID 467118

Schembl7336434

Structural Information

Molecular Formula
C19H21BrN2OS
SMILES
C1CCC2=C(CC1)SC3=NC=C(N23)C(CCC4=CC(=CC=C4)Br)O
InChI
InChI=1S/C19H21BrN2OS/c20-14-6-4-5-13(11-14)9-10-17(23)16-12-21-19-22(16)15-7-2-1-3-8-18(15)24-19/h4-6,11-12,17,23H,1-3,7-10H2
InChIKey
RXBHHNDELNKQJY-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

404.0558 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.06308 185.7
[M+Na]+ 427.04502 196.2
[M-H]- 403.04852 194.7
[M+NH4]+ 422.08962 203.0
[M+K]+ 443.01896 187.1
[M+H-H2O]+ 387.05306 186.3
[M+HCOO]- 449.05400 197.0
[M+CH3COO]- 463.06965 197.1
[M+Na-2H]- 425.03047 185.4
[M]+ 404.05525 202.8
[M]- 404.05635 202.8
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

patents stripe