CID 3001721

Nsc667707

Structural Information

Molecular Formula
C27H23ClN6S
SMILES
CC1=CC=C(C=C1)N2C=C(C3=C(N=CN=C32)NNC(=S)NCC4=CC=CC=C4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C27H23ClN6S/c1-18-7-13-22(14-8-18)34-16-23(20-9-11-21(28)12-10-20)24-25(30-17-31-26(24)34)32-33-27(35)29-15-19-5-3-2-4-6-19/h2-14,16-17H,15H2,1H3,(H2,29,33,35)(H,30,31,32)
InChIKey
ZTVMUOPEACFMIT-UHFFFAOYSA-N
Compound name
1-benzyl-3-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.13934 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.14662 215.6
[M+Na]+ 521.12856 224.6
[M-H]- 497.13206 225.8
[M+NH4]+ 516.17316 221.8
[M+K]+ 537.10250 213.9
[M+H-H2O]+ 481.13660 204.4
[M+HCOO]- 543.13754 228.9
[M+CH3COO]- 557.15319 223.2
[M+Na-2H]- 519.11401 218.6
[M]+ 498.13879 220.0
[M]- 498.13989 220.0
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.