CID 390746

Nsc688505

Structural Information

Molecular Formula
C16H13ClN4OS
SMILES
CC1=C(SC2=C1C(=O)N3C(=N2)CN(C=N3)C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C16H13ClN4OS/c1-9-10(2)23-15-14(9)16(22)21-13(19-15)7-20(8-18-21)12-5-3-11(17)4-6-12/h3-6,8H,7H2,1-2H3
InChIKey
ZXUSYWDZRFLLTR-UHFFFAOYSA-N
Compound name
11-(4-chlorophenyl)-4,5-dimethyl-6-thia-1,8,11,13-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.04987 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.05715 178.0
[M+Na]+ 367.03909 193.2
[M-H]- 343.04259 182.9
[M+NH4]+ 362.08369 192.3
[M+K]+ 383.01303 185.2
[M+H-H2O]+ 327.04713 169.6
[M+HCOO]- 389.04807 187.4
[M+CH3COO]- 403.06372 189.6
[M+Na-2H]- 365.02454 180.0
[M]+ 344.04932 185.5
[M]- 344.05042 185.5
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.