CID 3064659

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

Structural Information

Molecular Formula
C16H12ClN5OS
SMILES
CC1=NN=C2N1C3=C(C=C(S3)C(=O)N)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C16H12ClN5OS/c1-8-20-21-13-7-19-14(9-4-2-3-5-11(9)17)10-6-12(15(18)23)24-16(10)22(8)13/h2-6H,7H2,1H3,(H2,18,23)
InChIKey
AHVMUAYLSAFPEB-UHFFFAOYSA-N
Compound name
7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

357.0451 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.05238 182.5
[M+Na]+ 380.03432 196.2
[M-H]- 356.03782 189.3
[M+NH4]+ 375.07892 196.8
[M+K]+ 396.00826 193.3
[M+H-H2O]+ 340.04236 173.6
[M+HCOO]- 402.04330 194.0
[M+CH3COO]- 416.05895 193.6
[M+Na-2H]- 378.01977 182.0
[M]+ 357.04455 186.8
[M]- 357.04565 186.8
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