CID 154699719

Ns00117459

Structural Information

Molecular Formula
C16H18N4OS
SMILES
CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCNCC4O
InChI
InChI=1S/C16H18N4OS/c1-10-8-11-15(20-7-6-17-9-14(20)21)18-12-4-2-3-5-13(12)19-16(11)22-10/h2-5,8,14,17,19,21H,6-7,9H2,1H3
InChIKey
JSXLNAYXPFDCKT-UHFFFAOYSA-N
Compound name
1-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

314.12012 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.127396 174.7
[M+Na]+ 337.109338 182.2
[M-H]- 313.112844 175.7
[M+NH4]+ 332.153943 186.0
[M+K]+ 353.083278 178.5
[M+H-H2O]+ 297.117380 166.1
[M+HCOO]- 359.118321 180.5
[M+CH3COO]- 373.133971 182.4
[M+Na-2H]- 335.094786 174.6
[M]+ 314.11957142 168.2
[M]- 314.12066858 168.2
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

No patent data available for this compound.