CID 3003347

Oprea1_071696

Structural Information

Molecular Formula
C22H23N3S
SMILES
CC1=CC2=C(C=C1)N3CCN(C4C3=C2CCC4)C(=S)NC5=CC=CC=C5
InChI
InChI=1S/C22H23N3S/c1-15-10-11-19-18(14-15)17-8-5-9-20-21(17)24(19)12-13-25(20)22(26)23-16-6-3-2-4-7-16/h2-4,6-7,10-11,14,20H,5,8-9,12-13H2,1H3,(H,23,26)
InChIKey
UDOLHNJOUCFEJV-UHFFFAOYSA-N
Compound name
12-methyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.16125 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.16853 183.3
[M+Na]+ 384.15047 190.7
[M-H]- 360.15397 188.6
[M+NH4]+ 379.19507 198.7
[M+K]+ 400.12441 183.1
[M+H-H2O]+ 344.15851 174.6
[M+HCOO]- 406.15945 193.6
[M+CH3COO]- 420.17510 192.3
[M+Na-2H]- 382.13592 185.4
[M]+ 361.16070 183.0
[M]- 361.16180 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.