CID 126558497

Btx-a51

Structural Information

Molecular Formula
C18H25ClN6
SMILES
CN1C(=C(C=N1)C2=NC(=NC=C2Cl)NC3CCC(CC3)N)CC4CC4
InChI
InChI=1S/C18H25ClN6/c1-25-16(8-11-2-3-11)14(9-22-25)17-15(19)10-21-18(24-17)23-13-6-4-12(20)5-7-13/h9-13H,2-8,20H2,1H3,(H,21,23,24)
InChIKey
RVZJFCNYSSUDCU-UHFFFAOYSA-N
Compound name
4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

49
Patents

360.18292 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.19020 190.3
[M+Na]+ 383.17214 198.5
[M-H]- 359.17564 196.9
[M+NH4]+ 378.21674 194.8
[M+K]+ 399.14608 189.5
[M+H-H2O]+ 343.18018 179.3
[M+HCOO]- 405.18112 203.4
[M+CH3COO]- 419.19677 197.9
[M+Na-2H]- 381.15759 188.7
[M]+ 360.18237 189.4
[M]- 360.18347 189.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe