CID 3086825

Brn 4598281

Structural Information

Molecular Formula
C17H23N5O4S
SMILES
C1COCCN1CN2C3=C(C=C(C=C3)[N+](=O)[O-])N(C2=S)CN4CCOCC4
InChI
InChI=1S/C17H23N5O4S/c23-22(24)14-1-2-15-16(11-14)21(13-19-5-9-26-10-6-19)17(27)20(15)12-18-3-7-25-8-4-18/h1-2,11H,3-10,12-13H2
InChIKey
QKBMIQDTIYFJDT-UHFFFAOYSA-N
Compound name
1,3-bis(morpholin-4-ylmethyl)-5-nitrobenzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.14706 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.15434 189.0
[M+Na]+ 416.13628 193.7
[M-H]- 392.13978 195.0
[M+NH4]+ 411.18088 194.0
[M+K]+ 432.11022 186.2
[M+H-H2O]+ 376.14432 183.0
[M+HCOO]- 438.14526 196.9
[M+CH3COO]- 452.16091 211.5
[M+Na-2H]- 414.12173 191.2
[M]+ 393.14651 185.9
[M]- 393.14761 185.9
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

No patent data available for this compound.