CID 1083206

606957-89-5

Structural Information

Molecular Formula
C21H18N4O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC=C
InChI
InChI=1S/C21H18N4O3S/c1-3-11-25-19(22)17(29(27,28)15-9-7-14(2)8-10-15)13-16-20(25)23-18-6-4-5-12-24(18)21(16)26/h3-10,12-13,22H,1,11H2,2H3
InChIKey
ZWDOCXBPVPXPFQ-UHFFFAOYSA-N
Compound name
6-imino-5-(4-methylphenyl)sulfonyl-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

406.10995 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.11723 198.3
[M+Na]+ 429.09917 211.0
[M-H]- 405.10267 204.0
[M+NH4]+ 424.14377 207.4
[M+K]+ 445.07311 202.2
[M+H-H2O]+ 389.10721 188.2
[M+HCOO]- 451.10815 212.5
[M+CH3COO]- 465.12380 207.9
[M+Na-2H]- 427.08462 204.8
[M]+ 406.10940 203.9
[M]- 406.11050 203.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.