CID 135746665

Brn 1053162

Structural Information

Molecular Formula
C20H27N5O2S2
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)S(=O)(=O)N(C)C)N=C2N4CCN(CC4)C
InChI
InChI=1S/C20H27N5O2S2/c1-5-14-12-16-19(25-10-8-24(4)9-11-25)21-18-13-15(29(26,27)23(2)3)6-7-17(18)22-20(16)28-14/h6-7,12-13,22H,5,8-11H2,1-4H3
InChIKey
NNJWKSGFDHUWPA-UHFFFAOYSA-N
Compound name
2-ethyl-N,N-dimethyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.1606 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.16788 204.8
[M+Na]+ 456.14982 211.2
[M-H]- 432.15332 208.6
[M+NH4]+ 451.19442 213.3
[M+K]+ 472.12376 209.5
[M+H-H2O]+ 416.15786 196.3
[M+HCOO]- 478.15880 207.4
[M+CH3COO]- 492.17445 211.1
[M+Na-2H]- 454.13527 203.4
[M]+ 433.16005 204.0
[M]- 433.16115 204.0
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

No patent data available for this compound.