CID 3086812

112094-01-6

Structural Information

Molecular Formula
C19H23N5O2S
SMILES
CN(C)CC#CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1SCC#CCN(C)C
InChI
InChI=1S/C19H23N5O2S/c1-21(2)11-5-6-13-23-18-10-9-16(24(25)26)15-17(18)20-19(23)27-14-8-7-12-22(3)4/h9-10,15H,11-14H2,1-4H3
InChIKey
QYPYHJCVFOZBNB-UHFFFAOYSA-N
Compound name
4-[2-[4-(dimethylamino)but-2-ynylsulfanyl]-5-nitrobenzimidazol-1-yl]-N,N-dimethylbut-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.15726 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.16454 193.4
[M+Na]+ 408.14648 201.2
[M+NH4]+ 403.19108 192.8
[M+K]+ 424.12042 192.3
[M-H]- 384.14998 183.5
[M+Na-2H]- 406.13193 190.7
[M]+ 385.15671 190.6
[M]- 385.15781 190.6
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.