CID 388253

Nsc682864

Structural Information

Molecular Formula
C18H16ClN3
SMILES
C1CC2=C(C3=CC=CC=C31)NC(N=C2C4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C18H16ClN3/c19-13-8-5-12(6-9-13)16-15-10-7-11-3-1-2-4-14(11)17(15)22-18(20)21-16/h1-6,8-9,18,22H,7,10,20H2
InChIKey
QYKUVRRPDDEXDP-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1,2,5,6-tetrahydrobenzo[h]quinazolin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.10327 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11055 171.2
[M+Na]+ 332.09249 180.0
[M-H]- 308.09599 174.5
[M+NH4]+ 327.13709 184.8
[M+K]+ 348.06643 171.0
[M+H-H2O]+ 292.10053 161.9
[M+HCOO]- 354.10147 182.3
[M+CH3COO]- 368.11712 180.7
[M+Na-2H]- 330.07794 176.9
[M]+ 309.10272 167.7
[M]- 309.10382 167.7
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.