CID 1017553

634168-75-5

Structural Information

Molecular Formula
C21H17N5O3S
SMILES
COC(=O)C1=CC=CC=C1NC(=O)CSC2=NN=NN2C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C21H17N5O3S/c1-29-20(28)16-10-4-5-11-17(16)22-19(27)13-30-21-23-24-25-26(21)18-12-6-8-14-7-2-3-9-15(14)18/h2-12H,13H2,1H3,(H,22,27)
InChIKey
GBAYBGYXICJFDX-UHFFFAOYSA-N
Compound name
methyl 2-[[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

419.10522 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.11250 196.6
[M+Na]+ 442.09444 205.5
[M-H]- 418.09794 203.1
[M+NH4]+ 437.13904 204.0
[M+K]+ 458.06838 199.0
[M+H-H2O]+ 402.10248 186.0
[M+HCOO]- 464.10342 211.7
[M+CH3COO]- 478.11907 205.5
[M+Na-2H]- 440.07989 199.2
[M]+ 419.10467 202.6
[M]- 419.10577 202.6
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

patents stripe