CID 3073957

153901-47-4

Structural Information

Molecular Formula
C20H20ClN5S
SMILES
CN(C)CCSC1=CC2=NN=CN2C3=C(N1C4=CC=CC=C4)C=C(C=C3)Cl
InChI
InChI=1S/C20H20ClN5S/c1-24(2)10-11-27-20-13-19-23-22-14-25(19)17-9-8-15(21)12-18(17)26(20)16-6-4-3-5-7-16/h3-9,12-14H,10-11H2,1-2H3
InChIKey
UBWBDYXGCNUXKJ-UHFFFAOYSA-N
Compound name
2-[(8-chloro-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)sulfanyl]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.1128 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12008 193.4
[M+Na]+ 420.10202 204.1
[M-H]- 396.10552 199.6
[M+NH4]+ 415.14662 204.9
[M+K]+ 436.07596 200.9
[M+H-H2O]+ 380.11006 182.4
[M+HCOO]- 442.11100 203.0
[M+CH3COO]- 456.12665 202.7
[M+Na-2H]- 418.08747 195.0
[M]+ 397.11225 198.0
[M]- 397.11335 198.0
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.