CID 3086807

2-butyn-1-amine, 4-((1-(4-(dimethylamino)-2-butynyl)-1h-benzimidazol-2-yl)thio)-n,n-dimethyl-

Structural Information

Molecular Formula
C19H24N4S
SMILES
CN(C)CC#CCN1C2=CC=CC=C2N=C1SCC#CCN(C)C
InChI
InChI=1S/C19H24N4S/c1-21(2)13-7-8-15-23-18-12-6-5-11-17(18)20-19(23)24-16-10-9-14-22(3)4/h5-6,11-12H,13-16H2,1-4H3
InChIKey
ZOUPOBNCNLFAPI-UHFFFAOYSA-N
Compound name
4-[2-[4-(dimethylamino)but-2-ynylsulfanyl]benzimidazol-1-yl]-N,N-dimethylbut-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.17218 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17946 188.1
[M+Na]+ 363.16140 197.6
[M-H]- 339.16490 189.6
[M+NH4]+ 358.20600 197.8
[M+K]+ 379.13534 191.9
[M+H-H2O]+ 323.16944 170.8
[M+HCOO]- 385.17038 193.6
[M+CH3COO]- 399.18603 233.0
[M+Na-2H]- 361.14685 185.0
[M]+ 340.17163 184.0
[M]- 340.17273 184.0
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.