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]+ 176.11823 142.9
[M+Na]+ 198.10017 151.6
[M-H]- 174.10367 145.8
[M+NH4]+ 193.14477 160.5
[M+K]+ 214.07411 148.9
[M+H-H2O]+ 158.10821 130.3
[M+HCOO]- 220.10915 163.6
[M+CH3COO]- 234.12480 199.5
[M+Na-2H]- 196.08562 146.6
[M]+ 175.11040 135.7
[M]- 175.11150 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