CID 135704082

Brn 5631875

Structural Information

Molecular Formula
C20H26N4S
SMILES
CC(C)(C)C1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C
InChI
InChI=1S/C20H26N4S/c1-20(2,3)17-13-14-18(24-11-9-23(4)10-12-24)21-15-7-5-6-8-16(15)22-19(14)25-17/h5-8,13,22H,9-12H2,1-4H3
InChIKey
WRVGQZHBJLQUTM-UHFFFAOYSA-N
Compound name
2-tert-butyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

354.1878 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19508 190.2
[M+Na]+ 377.17702 197.4
[M-H]- 353.18052 193.3
[M+NH4]+ 372.22162 201.5
[M+K]+ 393.15096 194.0
[M+H-H2O]+ 337.18506 181.0
[M+HCOO]- 399.18600 195.8
[M+CH3COO]- 413.20165 197.7
[M+Na-2H]- 375.16247 189.4
[M]+ 354.18725 186.2
[M]- 354.18835 186.2
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

patents stripe