CID 21937370

3-amino-4-(isopropylamino)benzonitrile

Structural Information

Molecular Formula
C10H13N3
SMILES
CC(C)NC1=C(C=C(C=C1)C#N)N
InChI
InChI=1S/C10H13N3/c1-7(2)13-10-4-3-8(6-11)5-9(10)12/h3-5,7,13H,12H2,1-2H3
InChIKey
WGQXTVGXGZYJFC-UHFFFAOYSA-N
Compound name
3-amino-4-(propan-2-ylamino)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

175.11095 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.118226 142.9
[M+Na]+ 198.100168 151.6
[M-H]- 174.103674 145.8
[M+NH4]+ 193.144773 160.5
[M+K]+ 214.074108 148.9
[M+H-H2O]+ 158.108210 130.3
[M+HCOO]- 220.109151 163.6
[M+CH3COO]- 234.124801 199.5
[M+Na-2H]- 196.085616 146.6
[M]+ 175.11040142 135.7
[M]- 175.11149858 135.7
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