CID 505770

Schembl6765966

Structural Information

Molecular Formula
C18H21N7OS
SMILES
CN1CCN(CC1)C(=O)C2=CN=C(N=C2NC3=CC4=C(C=C3)C=NN4)SC
InChI
InChI=1S/C18H21N7OS/c1-24-5-7-25(8-6-24)17(26)14-11-19-18(27-2)22-16(14)21-13-4-3-12-10-20-23-15(12)9-13/h3-4,9-11H,5-8H2,1-2H3,(H,20,23)(H,19,21,22)
InChIKey
IGTSBJGXGZLTOE-UHFFFAOYSA-N
Compound name
[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

383.15283 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.16011 189.3
[M+Na]+ 406.14205 197.9
[M-H]- 382.14555 191.4
[M+NH4]+ 401.18665 195.3
[M+K]+ 422.11599 189.7
[M+H-H2O]+ 366.15009 178.7
[M+HCOO]- 428.15103 197.7
[M+CH3COO]- 442.16668 196.5
[M+Na-2H]- 404.12750 189.8
[M]+ 383.15228 188.7
[M]- 383.15338 188.7
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.