CID 135409492

174794-02-6

Structural Information

Molecular Formula
C17H20N4OS
SMILES
CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CC[N+](CC4)(C)[O-]
InChI
InChI=1S/C17H20N4OS/c1-12-11-13-16(20-7-9-21(2,22)10-8-20)18-14-5-3-4-6-15(14)19-17(13)23-12/h3-6,11,19H,7-10H2,1-2H3
InChIKey
LJVNYCDXBXGQIK-UHFFFAOYSA-N
Compound name
2-methyl-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

328.13577 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14305 177.7
[M+Na]+ 351.12499 184.8
[M-H]- 327.12849 179.8
[M+NH4]+ 346.16959 190.4
[M+K]+ 367.09893 176.6
[M+H-H2O]+ 311.13303 172.1
[M+HCOO]- 373.13397 184.7
[M+CH3COO]- 387.14962 196.2
[M+Na-2H]- 349.11044 180.5
[M]+ 328.13522 170.0
[M]- 328.13632 170.0
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

patents stripe