CID 135770269

74162-45-1

Structural Information

Molecular Formula
C18H21N5O2S
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)[N+](=O)[O-])N=C2N4CCN(CC4)C
InChI
InChI=1S/C18H21N5O2S/c1-3-13-11-14-17(22-8-6-21(2)7-9-22)19-16-10-12(23(24)25)4-5-15(16)20-18(14)26-13/h4-5,10-11,20H,3,6-9H2,1-2H3
InChIKey
LMGHYRVAUPSSEP-UHFFFAOYSA-N
Compound name
2-ethyl-4-(4-methylpiperazin-1-yl)-7-nitro-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.1416 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.148876 189.5
[M+Na]+ 394.130818 195.1
[M-H]- 370.134324 192.9
[M+NH4]+ 389.175423 198.7
[M+K]+ 410.104758 188.9
[M+H-H2O]+ 354.138860 183.5
[M+HCOO]- 416.139801 197.8
[M+CH3COO]- 430.155451 209.2
[M+Na-2H]- 392.116266 191.0
[M]+ 371.14105142 183.6
[M]- 371.14214858 183.6
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.