CID 44246499

1221186-53-3

Structural Information

Molecular Formula
C17H16N4O2S2
SMILES
CN1C2=C(C3=C1C(=O)N(N=C3)CC4=CC(=CC=C4)N)SC(=C2)S(=O)C
InChI
InChI=1S/C17H16N4O2S2/c1-20-13-7-14(25(2)23)24-16(13)12-8-19-21(17(22)15(12)20)9-10-4-3-5-11(18)6-10/h3-8H,9,18H2,1-2H3
InChIKey
ZWKJWVSEDISQIS-UHFFFAOYSA-N
Compound name
10-[(3-aminophenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

44
References

103
Patents

372.07147 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.07875 184.1
[M+Na]+ 395.06069 199.4
[M-H]- 371.06419 191.2
[M+NH4]+ 390.10529 199.8
[M+K]+ 411.03463 192.1
[M+H-H2O]+ 355.06873 178.8
[M+HCOO]- 417.06967 197.7
[M+CH3COO]- 431.08532 196.1
[M+Na-2H]- 393.04614 183.6
[M]+ 372.07092 193.6
[M]- 372.07202 193.6
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

patents stripe