CID 16077853

3-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]prop-2-ynyl carbamate

Structural Information

Molecular Formula
C23H22Cl2N6O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CCOC(=O)N)Cl)Cl
InChI
InChI=1S/C23H22Cl2N6O3S/c1-23(2,3)15-7-9-19(17(25)12-15)31-22(28-29-30-31)35-13-20(32)27-18-8-6-14(11-16(18)24)5-4-10-34-21(26)33/h6-9,11-12H,10,13H2,1-3H3,(H2,26,33)(H,27,32)
InChIKey
UMWWASWAPYPVLI-UHFFFAOYSA-N
Compound name
3-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]prop-2-ynyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.08514 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.09242 226.5
[M+Na]+ 555.07436 235.2
[M-H]- 531.07786 227.7
[M+NH4]+ 550.11896 228.7
[M+K]+ 571.04830 227.5
[M+H-H2O]+ 515.08240 210.4
[M+HCOO]- 577.08334 224.2
[M+CH3COO]- 591.09899 244.4
[M+Na-2H]- 553.05981 221.0
[M]+ 532.08459 226.6
[M]- 532.08569 226.6
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.