CID 44181765

Ethyl 3-carbamimidoylamino-4-methylbenzoate nitrate

Structural Information

Molecular Formula
C11H15N3O2
SMILES
CCOC(=O)C1=CC(=C(C=C1)C)N=C(N)N
InChI
InChI=1S/C11H15N3O2/c1-3-16-10(15)8-5-4-7(2)9(6-8)14-11(12)13/h4-6H,3H2,1-2H3,(H4,12,13,14)
InChIKey
OIYZSSUFKOQNFX-UHFFFAOYSA-N
Compound name
ethyl 3-(diaminomethylideneamino)-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

221.11642 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.123696 150.4
[M+Na]+ 244.105638 156.8
[M-H]- 220.109144 154.8
[M+NH4]+ 239.150243 168.2
[M+K]+ 260.079578 155.4
[M+H-H2O]+ 204.113680 143.2
[M+HCOO]- 266.114621 176.4
[M+CH3COO]- 280.130271 198.8
[M+Na-2H]- 242.091086 152.8
[M]+ 221.11587142 149.4
[M]- 221.11696858 149.4
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