CID 9571309

Nsc641872

Structural Information

Molecular Formula
C12H16ClN5O
SMILES
CC1=C(C=CC=C1Cl)NC(=O)C/C(=N/N=C(N)N)/C
InChI
InChI=1S/C12H16ClN5O/c1-7(17-18-12(14)15)6-11(19)16-10-5-3-4-9(13)8(10)2/h3-5H,6H2,1-2H3,(H,16,19)(H4,14,15,18)/b17-7+
InChIKey
ALBZJEQXIILZJS-REZTVBANSA-N
Compound name
(3E)-N-(3-chloro-2-methylphenyl)-3-(diaminomethylidenehydrazinylidene)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.10434 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11162 168.1
[M+Na]+ 304.09356 173.6
[M-H]- 280.09706 173.5
[M+NH4]+ 299.13816 184.2
[M+K]+ 320.06750 170.6
[M+H-H2O]+ 264.10160 160.9
[M+HCOO]- 326.10254 191.7
[M+CH3COO]- 340.11819 215.8
[M+Na-2H]- 302.07901 169.0
[M]+ 281.10379 167.1
[M]- 281.10489 167.1
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.