CID 135446390

719300-59-1

Structural Information

Molecular Formula
C18H22ClN4S
SMILES
CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CC[N+](CC4)(C)CCl
InChI
InChI=1S/C18H22ClN4S/c1-13-11-14-17(22-7-9-23(2,12-19)10-8-22)20-15-5-3-4-6-16(15)21-18(14)24-13/h3-6,11,21H,7-10,12H2,1-2H3/q+1
InChIKey
FQYHAAZWAYLVAQ-UHFFFAOYSA-N
Compound name
4-[4-(chloromethyl)-4-methylpiperazin-4-ium-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

361.12537 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13265 182.5
[M+Na]+ 384.11459 191.6
[M-H]- 360.11809 185.4
[M+NH4]+ 379.15919 195.8
[M+K]+ 400.08853 181.7
[M+H-H2O]+ 344.12263 174.5
[M+HCOO]- 406.12357 185.4
[M+CH3COO]- 420.13922 190.4
[M+Na-2H]- 382.10004 184.9
[M]+ 361.12482 178.4
[M]- 361.12592 178.4
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