CID 3045920

Brn 1051258

Structural Information

Molecular Formula
C18H18Cl2N4O2S
SMILES
CCOC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3NC4=CSC=C42)Cl)Cl
InChI
InChI=1S/C18H18Cl2N4O2S/c1-2-26-18(25)24-5-3-23(4-6-24)17-11-9-27-10-16(11)21-14-7-12(19)13(20)8-15(14)22-17/h7-10,21H,2-6H2,1H3
InChIKey
QEDXKLPBAVBGPE-UHFFFAOYSA-N
Compound name
ethyl 4-(7,8-dichloro-10H-thieno[3,4-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

424.05276 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.06004 192.5
[M+Na]+ 447.04198 202.5
[M-H]- 423.04548 195.1
[M+NH4]+ 442.08658 202.6
[M+K]+ 463.01592 199.5
[M+H-H2O]+ 407.05002 182.6
[M+HCOO]- 469.05096 191.1
[M+CH3COO]- 483.06661 200.0
[M+Na-2H]- 445.02743 190.3
[M]+ 424.05221 192.9
[M]- 424.05331 192.9
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