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 168.0
[M+Na]+ 332.11517 176.4
[M-H]- 308.11867 173.8
[M+NH4]+ 327.15977 184.0
[M+K]+ 348.08911 169.9
[M+H-H2O]+ 292.12321 164.4
[M+HCOO]- 354.12415 189.3
[M+CH3COO]- 368.13980 211.0
[M+Na-2H]- 330.10062 172.1
[M]+ 309.12540 173.2
[M]- 309.12650 173.2
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.