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]+ 372.14888 189.5
[M+Na]+ 394.13082 195.1
[M-H]- 370.13432 192.9
[M+NH4]+ 389.17542 198.7
[M+K]+ 410.10476 188.9
[M+H-H2O]+ 354.13886 183.5
[M+HCOO]- 416.13980 197.8
[M+CH3COO]- 430.15545 209.2
[M+Na-2H]- 392.11627 191.0
[M]+ 371.14105 183.6
[M]- 371.14215 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.