CID 135429884

59318-14-8

Structural Information

Molecular Formula
C18H25ClN5O4P
SMILES
CN=C1CN=C(C2=C(N1)C=CC(=C2)Cl)OP(=O)(N3CCOCC3)N4CCOCC4
InChI
InChI=1S/C18H25ClN5O4P/c1-20-17-13-21-18(15-12-14(19)2-3-16(15)22-17)28-29(25,23-4-8-26-9-5-23)24-6-10-27-11-7-24/h2-3,12H,4-11,13H2,1H3,(H,20,22)
InChIKey
LJICIVONMGJXQV-UHFFFAOYSA-N
Compound name
7-chloro-5-dimorpholin-4-ylphosphoryloxy-N-methyl-1,3-dihydro-1,4-benzodiazepin-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

441.13327 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.14055 203.5
[M+Na]+ 464.12249 206.2
[M-H]- 440.12599 207.5
[M+NH4]+ 459.16709 205.3
[M+K]+ 480.09643 208.0
[M+H-H2O]+ 424.13053 186.9
[M+HCOO]- 486.13147 210.8
[M+CH3COO]- 500.14712 208.3
[M+Na-2H]- 462.10794 203.0
[M]+ 441.13272 196.7
[M]- 441.13382 196.7
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

patents stripe