CID 3087287

6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-2-acetamide, 4-(2-chlorophenyl)-9-methyl-

Structural Information

Molecular Formula
C17H14ClN5OS
SMILES
CC1=NN=C2N1C3=C(C=C(S3)CC(=O)N)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C17H14ClN5OS/c1-9-21-22-15-8-20-16(11-4-2-3-5-13(11)18)12-6-10(7-14(19)24)25-17(12)23(9)15/h2-6H,7-8H2,1H3,(H2,19,24)
InChIKey
WLFHFBDLDHNWDD-UHFFFAOYSA-N
Compound name
2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.06076 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.06804 183.3
[M+Na]+ 394.04998 195.9
[M+NH4]+ 389.09458 190.1
[M+K]+ 410.02392 191.5
[M-H]- 370.05348 186.0
[M+Na-2H]- 392.03543 188.3
[M]+ 371.06021 186.5
[M]- 371.06131 186.5
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

No patent data available for this compound.