CID 11690228

Methyl 3-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate

Structural Information

Molecular Formula
C18H19N5O3S2
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(SC=C3)C(=O)OC)C
InChI
InChI=1S/C18H19N5O3S2/c1-10-7-11(2)15(12(3)8-10)23-18(20-21-22-23)28-9-14(24)19-13-5-6-27-16(13)17(25)26-4/h5-8H,9H2,1-4H3,(H,19,24)
InChIKey
URVBFOBUKDBUSO-UHFFFAOYSA-N
Compound name
methyl 3-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.09293 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.10021 195.2
[M+Na]+ 440.08215 206.4
[M-H]- 416.08565 202.4
[M+NH4]+ 435.12675 205.4
[M+K]+ 456.05609 200.4
[M+H-H2O]+ 400.09019 187.7
[M+HCOO]- 462.09113 207.5
[M+CH3COO]- 476.10678 223.5
[M+Na-2H]- 438.06760 190.5
[M]+ 417.09238 204.4
[M]- 417.09348 204.4
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.