CID 390740

Nsc688499

Structural Information

Molecular Formula
C19H18N4OS
SMILES
CC1=CC=C(C=C1)N2CC3=NC4=C(C5=C(S4)CCCC5)C(=O)N3N=C2
InChI
InChI=1S/C19H18N4OS/c1-12-6-8-13(9-7-12)22-10-16-21-18-17(19(24)23(16)20-11-22)14-4-2-3-5-15(14)25-18/h6-9,11H,2-5,10H2,1H3
InChIKey
KHJJNQXFLHZSFV-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)-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

350.12012 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12740 181.4
[M+Na]+ 373.10934 193.1
[M-H]- 349.11284 186.0
[M+NH4]+ 368.15394 194.8
[M+K]+ 389.08328 185.3
[M+H-H2O]+ 333.11738 171.7
[M+HCOO]- 395.11832 191.6
[M+CH3COO]- 409.13397 191.3
[M+Na-2H]- 371.09479 184.2
[M]+ 350.11957 183.6
[M]- 350.12067 183.6
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.