CID 56625

1h-benzimidazole-2-methanamine, n-(5-(butylsulfonyl)-1,3,4-thiadiazol-2-yl)-

Structural Information

Molecular Formula
C14H17N5O2S2
SMILES
CCCCS(=O)(=O)C1=NN=C(S1)N(C)C2=NC3=CC=CC=C3N2
InChI
InChI=1S/C14H17N5O2S2/c1-3-4-9-23(20,21)14-18-17-13(22-14)19(2)12-15-10-7-5-6-8-11(10)16-12/h5-8H,3-4,9H2,1-2H3,(H,15,16)
InChIKey
UYDUDWYRVKEANE-UHFFFAOYSA-N
Compound name
N-(1H-benzimidazol-2-yl)-5-butylsulfonyl-N-methyl-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.08237 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.08965 179.3
[M+Na]+ 374.07159 190.8
[M-H]- 350.07509 183.5
[M+NH4]+ 369.11619 192.9
[M+K]+ 390.04553 185.5
[M+H-H2O]+ 334.07963 172.8
[M+HCOO]- 396.08057 190.8
[M+CH3COO]- 410.09622 190.0
[M+Na-2H]- 372.05704 180.5
[M]+ 351.08182 186.4
[M]- 351.08292 186.4
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.