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

11
Patents

361.12537 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.132646 182.5
[M+Na]+ 384.114588 191.6
[M-H]- 360.118094 185.4
[M+NH4]+ 379.159193 195.8
[M+K]+ 400.088528 181.7
[M+H-H2O]+ 344.122630 174.5
[M+HCOO]- 406.123571 185.4
[M+CH3COO]- 420.139221 190.4
[M+Na-2H]- 382.100036 184.9
[M]+ 361.12482142 178.4
[M]- 361.12591858 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