CID 1040711

N-(2,3-dimethylphenyl)-2-[1-(1-naphthyl)tetrazol-5-yl]sulfanyl-acetamide

Structural Information

Molecular Formula
C21H19N5OS
SMILES
CC1=C(C(=CC=C1)NC(=O)CSC2=NN=NN2C3=CC=CC4=CC=CC=C43)C
InChI
InChI=1S/C21H19N5OS/c1-14-7-5-11-18(15(14)2)22-20(27)13-28-21-23-24-25-26(21)19-12-6-9-16-8-3-4-10-17(16)19/h3-12H,13H2,1-2H3,(H,22,27)
InChIKey
HBJZFDOBRTUAKM-UHFFFAOYSA-N
Compound name
N-(2,3-dimethylphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

389.13104 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.13832 192.4
[M+Na]+ 412.12026 203.0
[M-H]- 388.12376 199.1
[M+NH4]+ 407.16486 201.8
[M+K]+ 428.09420 194.9
[M+H-H2O]+ 372.12830 181.9
[M+HCOO]- 434.12924 208.0
[M+CH3COO]- 448.14489 202.0
[M+Na-2H]- 410.10571 194.6
[M]+ 389.13049 197.5
[M]- 389.13159 197.5
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