CID 3086818

2h-benzimidazole-2-thione, 1,3-dihydro-1,3-bis((dimethylamino)methyl)-4-nitro-

Structural Information

Molecular Formula
C13H19N5O2S
SMILES
CN(C)CN1C2=C(C(=CC=C2)[N+](=O)[O-])N(C1=S)CN(C)C
InChI
InChI=1S/C13H19N5O2S/c1-14(2)8-16-10-6-5-7-11(18(19)20)12(10)17(13(16)21)9-15(3)4/h5-7H,8-9H2,1-4H3
InChIKey
LIBLALGGZUOTKI-UHFFFAOYSA-N
Compound name
1,3-bis[(dimethylamino)methyl]-4-nitrobenzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.12595 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13323 167.0
[M+Na]+ 332.11517 178.6
[M+NH4]+ 327.15977 174.0
[M+K]+ 348.08911 175.7
[M-H]- 308.11867 170.6
[M+Na-2H]- 330.10062 171.5
[M]+ 309.12540 169.8
[M]- 309.12650 169.8
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.