CID 3086826

Brn 4590528

Structural Information

Molecular Formula
C19H27N5O2S
SMILES
C1CCN(CC1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])N(C2=S)CN4CCCCC4
InChI
InChI=1S/C19H27N5O2S/c25-24(26)16-7-8-17-18(13-16)23(15-21-11-5-2-6-12-21)19(27)22(17)14-20-9-3-1-4-10-20/h7-8,13H,1-6,9-12,14-15H2
InChIKey
LMMKEUSEFNHMCB-UHFFFAOYSA-N
Compound name
5-nitro-1,3-bis(piperidin-1-ylmethyl)benzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.18854 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.19582 186.2
[M+Na]+ 412.17776 198.8
[M+NH4]+ 407.22236 193.3
[M+K]+ 428.15170 193.9
[M-H]- 388.18126 191.4
[M+Na-2H]- 410.16321 191.6
[M]+ 389.18799 189.6
[M]- 389.18909 189.6
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.