CID 3001720

Nsc667706

Structural Information

Molecular Formula
C21H19ClN6S
SMILES
CC1=CC=C(C=C1)N2C=C(C3=C(N=CN=C32)NNC(=S)NC)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H19ClN6S/c1-13-3-9-16(10-4-13)28-11-17(14-5-7-15(22)8-6-14)18-19(24-12-25-20(18)28)26-27-21(29)23-2/h3-12H,1-2H3,(H2,23,27,29)(H,24,25,26)
InChIKey
DJIKSNHKQYWDTR-UHFFFAOYSA-N
Compound name
1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.10803 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.11531 197.9
[M+Na]+ 445.09725 208.4
[M-H]- 421.10075 205.9
[M+NH4]+ 440.14185 207.9
[M+K]+ 461.07119 198.9
[M+H-H2O]+ 405.10529 188.3
[M+HCOO]- 467.10623 212.0
[M+CH3COO]- 481.12188 207.3
[M+Na-2H]- 443.08270 200.9
[M]+ 422.10748 202.8
[M]- 422.10858 202.8
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.