CID 394392

Nsc697792

Structural Information

Molecular Formula
C16H16ClN5O2S
SMILES
CCOC(=O)C1=C(C2=C(N1)N=C(N=C2NC3=CC=CC=C3Cl)SC)N
InChI
InChI=1S/C16H16ClN5O2S/c1-3-24-15(23)12-11(18)10-13(19-9-7-5-4-6-8(9)17)21-16(25-2)22-14(10)20-12/h4-7H,3,18H2,1-2H3,(H2,19,20,21,22)
InChIKey
BTBMMJOSJLJUCD-UHFFFAOYSA-N
Compound name
ethyl 5-amino-4-(2-chloroanilino)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.07132 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.07860 184.1
[M+Na]+ 400.06054 195.1
[M-H]- 376.06404 187.6
[M+NH4]+ 395.10514 195.6
[M+K]+ 416.03448 187.5
[M+H-H2O]+ 360.06858 176.4
[M+HCOO]- 422.06952 195.7
[M+CH3COO]- 436.08517 194.0
[M+Na-2H]- 398.04599 185.1
[M]+ 377.07077 190.2
[M]- 377.07187 190.2
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.