CID 38122

38911-92-1

Structural Information

Molecular Formula
C22H23N5O3S
SMILES
CCOC(=O)CSC1=NN=C(N1C2=CC=C(C=C2)OC)CCC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C22H23N5O3S/c1-3-30-21(28)14-31-22-26-25-20(27(22)15-8-10-16(29-2)11-9-15)13-12-19-23-17-6-4-5-7-18(17)24-19/h4-11H,3,12-14H2,1-2H3,(H,23,24)
InChIKey
VSPKPLBTTMXWDN-UHFFFAOYSA-N
Compound name
ethyl 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.15216 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.15944 202.9
[M+Na]+ 460.14138 212.7
[M-H]- 436.14488 207.7
[M+NH4]+ 455.18598 210.5
[M+K]+ 476.11532 206.0
[M+H-H2O]+ 420.14942 193.2
[M+HCOO]- 482.15036 215.9
[M+CH3COO]- 496.16601 211.4
[M+Na-2H]- 458.12683 200.5
[M]+ 437.15161 211.4
[M]- 437.15271 211.4
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.