CID 505755

Schembl6766687

Structural Information

Molecular Formula
C17H21N7OS
SMILES
CN(C)CCNC(=O)C1=CN=C(N=C1NC2=CC3=C(C=C2)NN=C3)SC
InChI
InChI=1S/C17H21N7OS/c1-24(2)7-6-18-16(25)13-10-19-17(26-3)22-15(13)21-12-4-5-14-11(8-12)9-20-23-14/h4-5,8-10H,6-7H2,1-3H3,(H,18,25)(H,20,23)(H,19,21,22)
InChIKey
LWFVOIVTJWQSCI-UHFFFAOYSA-N
Compound name
N-[2-(dimethylamino)ethyl]-4-(1H-indazol-5-ylamino)-2-methylsulfanylpyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

371.15283 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.16011 183.9
[M+Na]+ 394.14205 191.8
[M-H]- 370.14555 187.3
[M+NH4]+ 389.18665 193.5
[M+K]+ 410.11599 185.8
[M+H-H2O]+ 354.15009 174.1
[M+HCOO]- 416.15103 200.6
[M+CH3COO]- 430.16668 192.9
[M+Na-2H]- 392.12750 187.8
[M]+ 371.15228 188.1
[M]- 371.15338 188.1
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

patents stripe