CID 390742

Nsc688501

Structural Information

Molecular Formula
C18H15ClN4OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=C4CN(C=NN4C3=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C18H15ClN4OS/c19-11-5-7-12(8-6-11)22-9-15-21-17-16(18(24)23(15)20-10-22)13-3-1-2-4-14(13)25-17/h5-8,10H,1-4,9H2
InChIKey
RXANQZOMZWVURT-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-17-thia-2,5,7,8-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.06552 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.07280 182.7
[M+Na]+ 393.05474 195.4
[M-H]- 369.05824 187.2
[M+NH4]+ 388.09934 196.1
[M+K]+ 409.02868 187.1
[M+H-H2O]+ 353.06278 173.3
[M+HCOO]- 415.06372 188.6
[M+CH3COO]- 429.07937 192.6
[M+Na-2H]- 391.04019 185.6
[M]+ 370.06497 186.6
[M]- 370.06607 186.6
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.