CID 76630

3166-00-5

Structural Information

Molecular Formula
C8H9N3O
SMILES
C1=CC=C(C=C1)C(=O)N=C(N)N
InChI
InChI=1S/C8H9N3O/c9-8(10)11-7(12)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)
InChIKey
AJDQRQQNNLZLPM-UHFFFAOYSA-N
Compound name
N-(diaminomethylidene)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

1421
Patents

163.07455 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.08183 133.7
[M+Na]+ 186.06377 139.5
[M-H]- 162.06727 137.8
[M+NH4]+ 181.10837 153.3
[M+K]+ 202.03771 138.3
[M+H-H2O]+ 146.07181 126.9
[M+HCOO]- 208.07275 160.5
[M+CH3COO]- 222.08840 185.1
[M+Na-2H]- 184.04922 139.1
[M]+ 163.07400 129.4
[M]- 163.07510 129.4
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